N-[(4-methoxyphenyl)methyl]-1-(5-oxopyrrolidine-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 858212
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(N1CCC(C(=O)NCc2ccc(cc2)OC)CC1)C1NC(=O)CC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)C1CCC(=O)N1
• InChI: InChI=1S/C19H25N3O4/c1-26-15-4-2-13(3-5-15)12-20-18(24)14-8-10-22(11-9-14)19(25)16-6-7-17(23)21-16/h2-5,14,16H,6-12H2,1H3,(H,20,24)(H,21,23)
• InChIKey: WATUIVOJEXYHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-(5-oxopyrrolidine-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1-(5-oxopyrrolidine-2-carbonyl)piperidine-4-carboxamide
• 别名: N-(4-methoxybenzyl)-1-(5-oxoprolyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.424997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19261478
• LogD (pH = 7.4): -0.19265056
• Log P: -0.19261424
• 摩尔折射率: 95.88 cm^3
• 极化性: 37.149914 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: -0.8
• LOG S: -1.92
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4