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

• ChemBase编号: 402322
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2cc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C23H27N3O2/c1-17-4-2-5-19(14-17)21-8-7-20(15-24-21)23(28)25-12-9-18(10-13-25)16-26-11-3-6-22(26)27/h2,4-5,7-8,14-15,18H,3,6,9-13,16H2,1H3
• InChIKey: SNUIKLGUAOGTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(3-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(3-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(3-methylphenyl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5400312
• LogD (pH = 7.4): 2.5413501
• Log P: 2.541367
• 摩尔折射率: 110.0139 cm^3
• 极化性: 43.152084 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4