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

• ChemBase编号: 740124
• 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(NCC2CCCCC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NCC1CCCCC1
• InChI: InChI=1S/C23H34N4O2/c28-22-7-4-12-27(22)17-19-10-13-26(14-11-19)23(29)20-8-9-21(25-16-20)24-15-18-5-2-1-3-6-18/h8-9,16,18-19H,1-7,10-15,17H2,(H,24,25)
• InChIKey: QEQVACSYZCTSRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.95

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0484834
• LogD (pH = 7.4): 2.1744993
• Log P: 2.176389
• 摩尔折射率: 116.4608 cm^3
• 极化性: 43.73501 Å^3
• 极化表面积: 65.54 Å^2