2-(4-carbamoylpiperidin-1-yl)-2-(4-chloro-2,6-dimethoxyphenyl)acetic acid

• ChemBase编号: 724127
• 分子式: C16H21ClN2O5
• 平均质量: 356.80134
• 单一同位素质量: 356.11389946
• SMILES: c1(c(cc(cc1OC)Cl)OC)C(N1CCC(C(=O)N)CC1)C(=O)O
• Canonical SMILES: COc1cc(Cl)cc(c1C(C(=O)O)N1CCC(CC1)C(=O)N)OC
• InChI: InChI=1S/C16H21ClN2O5/c1-23-11-7-10(17)8-12(24-2)13(11)14(16(21)22)19-5-3-9(4-6-19)15(18)20/h7-9,14H,3-6H2,1-2H3,(H2,18,20)(H,21,22)
• InChIKey: TZXNKDKXZAJJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoylpiperidin-1-yl)-2-(4-chloro-2,6-dimethoxyphenyl)acetic acid
• IUPAC传统名: (4-carbamoylpiperidin-1-yl)(4-chloro-2,6-dimethoxyphenyl)acetic acid
• 别名: [4-(aminocarbonyl)piperidin-1-yl](4-chloro-2,6-dimethoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1153264
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5524932
• LogD (pH = 7.4): -1.685954
• Log P: -1.5508837
• 摩尔折射率: 88.3659 cm^3
• 极化性: 34.598473 Å^3
• 极化表面积: 102.09 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -5.08
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6