5-[(4-methylphenyl)methyl]-5-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 484330
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)C)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCCC1c1ccccn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H31N3O2/c1-19-8-10-20(11-9-19)18-25(14-12-23(29)27-25)15-13-24(30)28-17-5-3-7-22(28)21-6-2-4-16-26-21/h2,4,6,8-11,16,22H,3,5,7,12-15,17-18H2,1H3,(H,27,29)
• InChIKey: PPFFFIVOVJFRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylphenyl)methyl]-5-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(4-methylphenyl)methyl]-5-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(4-methylbenzyl)-5-{3-oxo-3-[2-(2-pyridinyl)-1-piperidinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.276814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2108698
• LogD (pH = 7.4): 3.224961
• Log P: 3.225144
• 摩尔折射率: 117.2019 cm^3
• 极化性: 45.685757 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.46
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6