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N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
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ChemBase ID:
410178
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Molecular Formular:
C20H30N4O2
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Molecular Mass:
358.4778
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Monoisotopic Mass:
358.23687622
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)CC(C)C
Canonical SMILES:
CC(CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)CCN2C)C
InChI:
InChI=1S/C20H30N4O2/c1-14(2)13-24-9-7-21-20(26)18(24)11-19(25)22-12-15-4-5-17-16(10-15)6-8-23(17)3/h4-5,10,14,18H,6-9,11-13H2,1-3H3,(H,21,26)(H,22,25)
InChIKey:
HFOBIXXOVZCXCG-UHFFFAOYSA-N
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Cite this record
CBID:410178 http://www.chembase.cn/molecule-410178.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
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IUPAC Traditional name
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N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
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Synonyms
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2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]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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14.281916
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.61484736
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LogD (pH = 7.4)
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1.0297344
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Log P
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1.3737557
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Molar Refractivity
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104.1658 cm3
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Polarizability
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39.653637 Å3
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Polar Surface Area
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64.68 Å2
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Rotatable Bonds
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6
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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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3.04
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LOG S
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-0.95
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Polar Surface Area
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64.68 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