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N-cyclopentyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
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ChemBase ID:
321238
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Molecular Formular:
C24H29N3O3
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Molecular Mass:
407.50536
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Monoisotopic Mass:
407.2208918
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1cc(Oc2ccccc2)ccc1
Canonical SMILES:
O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NC1CCCC1
InChI:
InChI=1S/C24H29N3O3/c28-23(26-19-8-4-5-9-19)16-22-24(29)25-13-14-27(22)17-18-7-6-12-21(15-18)30-20-10-2-1-3-11-20/h1-3,6-7,10-12,15,19,22H,4-5,8-9,13-14,16-17H2,(H,25,29)(H,26,28)
InChIKey:
NVQAAMPNSVSNRC-UHFFFAOYSA-N
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Cite this record
CBID:321238 http://www.chembase.cn/molecule-321238.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopentyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
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IUPAC Traditional name
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N-cyclopentyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
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Synonyms
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N-cyclopentyl-2-[3-oxo-1-(3-phenoxybenzyl)-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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13.865842
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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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2.1938367
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LogD (pH = 7.4)
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2.8183239
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Log P
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2.8365092
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Molar Refractivity
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115.3374 cm3
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Polarizability
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45.236397 Å3
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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7
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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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2
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Log P
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4.47
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LOG S
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-3.87
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent