4-hydroxy-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 742556
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H19N3O5/c1-25-12-4-2-3-11(9-12)14-13(10-18-19-14)15(21)20-7-5-17(24,6-8-20)16(22)23/h2-4,9-10,24H,5-8H2,1H3,(H,18,19)(H,22,23)
• InChIKey: KLPNLJXPXFFENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4415126
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5762846
• LogD (pH = 7.4): -2.9182556
• Log P: 0.4750167
• 摩尔折射率: 89.6933 cm^3
• 极化性: 34.940063 Å^3
• 极化表面积: 115.75 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: 6
• 质子供体: 3
• Log P: -0.88
• LOG S: -2.28
• 极化表面积: 115.75 Å^2
• 可自由旋转的化学键: 4