3-{1-[(2-carboxyethyl)carbamoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 569421
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: N1(C(=O)NCCC(=O)O)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)CCNC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H20N2O5/c19-14(20)6-7-17-16(23)18-8-2-5-13(10-18)11-3-1-4-12(9-11)15(21)22/h1,3-4,9,13H,2,5-8,10H2,(H,17,23)(H,19,20)(H,21,22)
• InChIKey: WSEKSBATEVHNBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-carboxyethyl)carbamoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(2-carboxyethyl)carbamoyl]piperidin-3-yl}benzoic acid
• 别名: 3-(1-{[(2-carboxyethyl)amino]carbonyl}piperidin-3-yl)benzoic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.81411
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6262347
• LogD (pH = 7.4): -5.0097895
• Log P: 1.0289162
• 摩尔折射率: 82.5815 cm^3
• 极化性: 31.449163 Å^3
• 极化表面积: 106.94 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: 5
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.11
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5