3-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-5-methoxybenzoic acid

• ChemBase编号: 857248
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: N1(C(=O)c2cc(C(=O)O)cc(c2)OC)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21NO6/c1-28-18-10-16(9-17(11-18)21(26)27)19(23)22-7-3-6-15(12-22)13-4-2-5-14(8-13)20(24)25/h2,4-5,8-11,15H,3,6-7,12H2,1H3,(H,24,25)(H,26,27)
• InChIKey: KBLHFOCXDGJXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-5-methoxybenzoic acid
• IUPAC传统名: 3-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-5-methoxybenzoic acid
• 别名: 3-{[3-(3-carboxyphenyl)piperidin-1-yl]carbonyl}-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.499063
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.54323846
• LogD (pH = 7.4): -3.6836412
• Log P: 2.7778757
• 摩尔折射率: 102.614 cm^3
• 极化性: 38.46002 Å^3
• 极化表面积: 104.14 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: 6
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.9
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 5