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

• ChemBase编号: 498998
• 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(N(C2CCCCC2)C)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)N(C1CCCCC1)C
• InChI: InChI=1S/C23H34N4O2/c1-25(20-6-3-2-4-7-20)21-10-9-19(16-24-21)23(29)26-14-11-18(12-15-26)17-27-13-5-8-22(27)28/h9-10,16,18,20H,2-8,11-15,17H2,1H3
• InChIKey: PWRDEWGUEUDABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-({6-[cyclohexyl(methyl)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: 0
• LogD (pH = 5.5): 2.4091864
• LogD (pH = 7.4): 2.495415
• Log P: 2.4966419
• 摩尔折射率: 115.9648 cm^3
• 极化性: 43.734375 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.26
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5