2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(1-phenylcyclohexyl)methyl]acetamide

• ChemBase编号: 382865
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(c2ccccc2)CCCCC1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C24H35N3O2/c28-22(17-21-23(29)25-15-16-27(21)20-11-5-6-12-20)26-18-24(13-7-2-8-14-24)19-9-3-1-4-10-19/h1,3-4,9-10,20-21H,2,5-8,11-18H2,(H,25,29)(H,26,28)
• InChIKey: KJLLCWIZFBLNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(1-phenylcyclohexyl)methyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(1-phenylcyclohexyl)methyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[(1-phenylcyclohexyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.291442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2017282
• LogD (pH = 7.4): 2.8571475
• Log P: 3.237837
• 摩尔折射率: 114.7221 cm^3
• 极化性: 45.233692 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.76
• LOG S: -3.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6