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1-{4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]thiophen-2-yl}ethan-1-one
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ChemBase ID:
420292
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Molecular Formular:
C25H34N2O2S
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Molecular Mass:
426.61466
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Monoisotopic Mass:
426.23409934
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SMILES and InChIs
SMILES:
c1(scc(c1)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC)C(=O)C
Canonical SMILES:
COCCN(Cc1csc(c1)C(=O)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
InChI:
InChI=1S/C25H34N2O2S/c1-19(28)25-12-21(18-30-25)16-26(10-11-29-2)15-20-6-5-9-27(17-20)24-13-22-7-3-4-8-23(22)14-24/h3-4,7-8,12,18,20,24H,5-6,9-11,13-17H2,1-2H3
InChIKey:
OBOGXSPKNLANBL-UHFFFAOYSA-N
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Cite this record
CBID:420292 http://www.chembase.cn/molecule-420292.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]thiophen-2-yl}ethan-1-one
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IUPAC Traditional name
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1-{4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]thiophen-2-yl}ethanone
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Synonyms
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1-(4-{[{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}-2-thienyl)ethanone
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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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14.913761
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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-0.18323123
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LogD (pH = 7.4)
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1.9850541
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Log P
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3.9799495
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Molar Refractivity
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125.4546 cm3
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Polarizability
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48.396305 Å3
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Polar Surface Area
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32.78 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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3.7
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LOG S
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-2.9
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Polar Surface Area
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32.78 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent