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

• ChemBase编号: 496347
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C23H22FN3O3/c24-20-11-16(8-9-19(20)15-5-2-1-3-6-15)22(28)17-7-4-10-27(13-17)14-18-12-25-26-21(18)23(29)30/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,25,26)(H,29,30)
• InChIKey: HOEXRVUIPHLKHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.805141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3093578
• LogD (pH = 7.4): 1.1309563
• Log P: 1.3099266
• 摩尔折射率: 112.5699 cm^3
• 极化性: 43.407196 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 3.71
• LOG S: -5.34
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6