2-(4-acetamidopiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

• ChemBase编号: 364162
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(C(N2CCC(NC(=O)C)CC2)C(=O)O)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N1CCC(CC1)NC(=O)C)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-11-9-14(10-12(2)17(11)24-4)16(18(22)23)20-7-5-15(6-8-20)19-13(3)21/h9-10,15-16H,5-8H2,1-4H3,(H,19,21)(H,22,23)
• InChIKey: VPUSCIMBEFQMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetamidopiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
• IUPAC传统名: (4-acetamidopiperidin-1-yl)(4-methoxy-3,5-dimethylphenyl)acetic acid
• 别名: [4-(acetylamino)piperidin-1-yl](4-methoxy-3,5-dimethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5485197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2238284
• LogD (pH = 7.4): -1.2326477
• Log P: -1.2238374
• 摩尔折射率: 91.8018 cm^3
• 极化性: 35.480812 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: -0.86
• LOG S: -4.28
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5