3,5-dimethoxy-2-{[2-(methylcarbamoyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 696674
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C17H24N2O5/c1-18-16(20)14-6-4-5-7-19(14)10-13-12(17(21)22)8-11(23-2)9-15(13)24-3/h8-9,14H,4-7,10H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: PERJDBRRWVUUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{[2-(methylcarbamoyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{[2-(methylcarbamoyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 3,5-dimethoxy-2-({2-[(methylamino)carbonyl]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.7565236
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4832444
• LogD (pH = 7.4): -1.8764435
• Log P: -1.4770895
• 摩尔折射率: 89.4741 cm^3
• 极化性: 34.472317 Å^3
• 极化表面积: 88.1 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: 0.96
• LOG S: -2.47
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6