4-{[3-(3-carboxyphenyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 645161
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H19N3O4/c21-16(22)12-4-1-3-11(7-12)13-5-2-6-20(9-13)10-14-8-18-19-15(14)17(23)24/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,18,19)(H,21,22)(H,23,24)
• InChIKey: LFPNPGPMISDMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-carboxyphenyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(3-carboxyphenyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(3-carboxyphenyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7540312
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1475456
• LogD (pH = 7.4): -3.7258146
• Log P: -0.6570553
• 摩尔折射率: 89.1371 cm^3
• 极化性: 33.210274 Å^3
• 极化表面积: 106.52 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: 3
• Log P: 1.5
• LOG S: -2.88
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 5