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

• ChemBase编号: 771512
• 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)CN1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C17H24N2O5/c1-18-16(20)11-5-4-6-19(9-11)10-14-13(17(21)22)7-12(23-2)8-15(14)24-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: QQQPBESDAJJYTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.782313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8276793
• LogD (pH = 7.4): -1.8550912
• Log P: -1.8280165
• 摩尔折射率: 89.7301 cm^3
• 极化性: 34.47232 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: 0.88
• LOG S: -2.4
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6