N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 596276
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)N(CCC1C(=O)NCC1CCN(CC(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(CN1CCC(CC1)CNC(=O)C1CCN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)15-23-11-8-17(9-12-23)14-22-20(25)19-10-13-24(21(19)26)18-6-4-3-5-7-18/h3-7,16-17,19H,8-15H2,1-2H3,(H,22,25)
• InChIKey: WOYGZSKKTXPNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-[(1-isobutyl-4-piperidinyl)methyl]-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.129075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2712275
• LogD (pH = 7.4): -0.3316106
• Log P: 2.1851475
• 摩尔折射率: 103.9561 cm^3
• 极化性: 40.42517 Å^3
• 极化表面积: 52.65 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: 3.15
• LOG S: -3.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5