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

• ChemBase编号: 844723
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)10-19-17(21)12-20-9-3-4-16(11-20)14-5-7-15(8-6-14)18(22)23/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: OWZUPPFCBDACKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.90837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3399347
• LogD (pH = 7.4): -0.47361767
• Log P: -0.33849567
• 摩尔折射率: 90.5006 cm^3
• 极化性: 34.837685 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.37
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6