3-[1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 735932
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)c1ccccc1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H23N3O3/c1-25-21(14-20(24-25)16-7-3-2-4-8-16)22(27)26-12-6-11-19(15-26)17-9-5-10-18(13-17)23(28)29/h2-5,7-10,13-14,19H,6,11-12,15H2,1H3,(H,28,29)
• InChIKey: BSXIFZRXRXJELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-methyl-5-phenylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0413623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1886897
• LogD (pH = 7.4): 0.52379465
• Log P: 3.658901
• 摩尔折射率: 122.4397 cm^3
• 极化性: 43.078773 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.03
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4