4-(1-{[methyl(propan-2-yl)carbamoyl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 405864
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N(C(C)C)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CC(N(C(=O)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)19(3)17(21)12-20-10-4-5-16(11-20)14-6-8-15(9-7-14)18(22)23/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,22,23)
• InChIKey: DLTFKHMHRCVUOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[methyl(propan-2-yl)carbamoyl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[isopropyl(methyl)carbamoyl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{2-[isopropyl(methyl)amino]-2-oxoethyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9077256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62321675
• LogD (pH = 7.4): -0.68115234
• Log P: -0.61900145
• 摩尔折射率: 90.8205 cm^3
• 极化性: 34.837685 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.59
• LOG S: -3.73
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5