2-{[3-(2-carbamoylethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 756027
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H22N2O3/c17-15(19)8-7-12-4-3-9-18(10-12)11-13-5-1-2-6-14(13)16(20)21/h1-2,5-6,12H,3-4,7-11H2,(H2,17,19)(H,20,21)
• InChIKey: PZESMRLKHCBJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-carbamoylethyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(2-carbamoylethyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2064803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1823064
• LogD (pH = 7.4): -1.1862053
• Log P: -1.181215
• 摩尔折射率: 81.1601 cm^3
• 极化性: 31.234152 Å^3
• 极化表面积: 83.63 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: 1.1
• LOG S: -2.26
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 6