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

• ChemBase编号: 753103
• 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(c2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C23H27N3O2/c1-17-4-6-19(7-5-17)21-9-8-20(15-24-21)23(28)25-13-10-18(11-14-25)16-26-12-2-3-22(26)27/h4-9,15,18H,2-3,10-14,16H2,1H3
• InChIKey: FTIKRIQGFVOPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(4-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(4-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(4-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): 2.539809
• LogD (pH = 7.4): 2.5413475
• Log P: 2.541367
• 摩尔折射率: 110.0139 cm^3
• 极化性: 43.1511 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