4-{[3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 498274
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C21H21N3O3/c25-20(16-8-7-14-4-1-2-5-15(14)10-16)17-6-3-9-24(12-17)13-18-11-22-23-19(18)21(26)27/h1-2,4-5,7-8,10-11,17H,3,6,9,12-13H2,(H,22,23)(H,26,27)
• InChIKey: WWRJZLDIDRXPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(2-naphthoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.799723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5066456
• LogD (pH = 7.4): 0.3893211
• Log P: 0.5063521
• 摩尔折射率: 103.6675 cm^3
• 极化性: 40.30974 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 2.53
• LOG S: -4.01
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5