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N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide
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ChemBase ID:
470467
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Molecular Formular:
C25H32N4O
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Molecular Mass:
404.54778
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Monoisotopic Mass:
404.25761166
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SMILES and InChIs
SMILES:
c1([nH]c2c(c1C)cc(cc2CNC(=O)CC1N(CCN(C1)C)C)C)c1ccccc1
Canonical SMILES:
CN1CCN(C(C1)CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)C
InChI:
InChI=1S/C25H32N4O/c1-17-12-20(15-26-23(30)14-21-16-28(3)10-11-29(21)4)25-22(13-17)18(2)24(27-25)19-8-6-5-7-9-19/h5-9,12-13,21,27H,10-11,14-16H2,1-4H3,(H,26,30)
InChIKey:
CBPVSJYQNQCXGJ-UHFFFAOYSA-N
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Cite this record
CBID:470467 http://www.chembase.cn/molecule-470467.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide
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IUPAC Traditional name
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N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide
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Synonyms
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N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,4-dimethyl-2-piperazinyl)acetamide
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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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15.762452
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.66964746
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LogD (pH = 7.4)
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2.3954613
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Log P
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3.64609
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Molar Refractivity
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124.0065 cm3
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Polarizability
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50.23215 Å3
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Polar Surface Area
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51.37 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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3.33
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LOG S
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-4.3
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Polar Surface Area
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51.37 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent