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5-({[(3-{2-[4-(5-chloro-2-methoxybenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
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ChemBase ID:
322038
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Molecular Formular:
C26H35ClN4O5S
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Molecular Mass:
551.0979
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Monoisotopic Mass:
550.20166892
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1cc(ccc1OC)Cl)N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C)Cl
InChI:
InChI=1S/C26H35ClN4O5S/c1-29(19-22-7-9-26(32)28-22)18-20-4-3-5-23(16-20)36-15-14-30-10-12-31(13-11-30)37(33,34)25-17-21(27)6-8-24(25)35-2/h3-6,8,16-17,22H,7,9-15,18-19H2,1-2H3,(H,28,32)
InChIKey:
XZDNXLKSBDZDEP-UHFFFAOYSA-N
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Cite this record
CBID:322038 http://www.chembase.cn/molecule-322038.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-({[(3-{2-[4-(5-chloro-2-methoxybenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
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IUPAC Traditional name
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5-({[(3-{2-[4-(5-chloro-2-methoxybenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
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Synonyms
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5-{[[3-(2-{4-[(5-chloro-2-methoxyphenyl)sulfonyl]-1-piperazinyl}ethoxy)benzyl](methyl)amino]methyl}-2-pyrrolidinone
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.288274
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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-0.99551785
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LogD (pH = 7.4)
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1.2591429
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Log P
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2.214201
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Molar Refractivity
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144.3814 cm3
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Polarizability
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57.03855 Å3
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Polar Surface Area
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91.42 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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H Acceptors
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8
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H Donor
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1
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Log P
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3.42
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LOG S
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-1.81
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Polar Surface Area
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91.42 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent