4-{1-[(methylcarbamoyl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 844602
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H20N2O3/c1-16-14(18)10-17-8-2-3-13(9-17)11-4-6-12(7-5-11)15(19)20/h4-7,13H,2-3,8-10H2,1H3,(H,16,18)(H,19,20)
• InChIKey: HRTJVPUFMWQIGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8841395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6024784
• LogD (pH = 7.4): -1.6984885
• Log P: -1.5998921
• 摩尔折射率: 76.7564 cm^3
• 极化性: 29.32242 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.85
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4