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

• ChemBase编号: 328985
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: N1(C(=O)NCCCC(=O)O)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)CCCNC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c20-15(21)7-2-8-18-17(24)19-9-3-6-14(11-19)12-4-1-5-13(10-12)16(22)23/h1,4-5,10,14H,2-3,6-9,11H2,(H,18,24)(H,20,21)(H,22,23)
• InChIKey: DKPSYWRWKRZABC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8608785
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3221757
• LogD (pH = 7.4): -4.731662
• Log P: 1.3175775
• 摩尔折射率: 87.3365 cm^3
• 极化性: 33.276806 Å^3
• 极化表面积: 106.94 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: 5
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.4
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6