3-{1-[(carboxymethyl)carbamoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 779318
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: N1(C(=O)NCC(=O)O)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)CNC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H18N2O5/c18-13(19)8-16-15(22)17-6-2-5-12(9-17)10-3-1-4-11(7-10)14(20)21/h1,3-4,7,12H,2,5-6,8-9H2,(H,16,22)(H,18,19)(H,20,21)
• InChIKey: PXBGNTDFPAYNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(carboxymethyl)carbamoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(carboxymethylcarbamoyl)piperidin-3-yl]benzoic acid
• 别名: 3-(1-{[(carboxymethyl)amino]carbonyl}piperidin-3-yl)benzoic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.548823
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4601028
• LogD (pH = 7.4): -5.6415024
• Log P: 0.7919035
• 摩尔折射率: 77.8821 cm^3
• 极化性: 29.623438 Å^3
• 极化表面积: 106.94 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: 5
• 质子供体: 3
• Log P: 1.67
• LOG S: -2.86
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4