1-[(1-{6-[(2-cyclopentylethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 817327
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCCC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCCC1CCCC1)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C23H34N4O2/c28-22-6-3-13-27(22)17-19-10-14-26(15-11-19)23(29)20-7-8-21(25-16-20)24-12-9-18-4-1-2-5-18/h7-8,16,18-19H,1-6,9-15,17H2,(H,24,25)
• InChIKey: IXHSMDMGRDIJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(2-cyclopentylethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[(2-cyclopentylethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-({6-[(2-cyclopentylethyl)amino]-3-pyridinyl}carbonyl)-4-piperidinyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9698675
• LogD (pH = 7.4): 2.096534
• Log P: 2.0984352
• 摩尔折射率: 116.5378 cm^3
• 极化性: 43.735016 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.96
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7