4-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 536419
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H21N3O3/c26-21(19-13-23-25(15-19)20-6-2-1-3-7-20)24-12-4-5-18(14-24)16-8-10-17(11-9-16)22(27)28/h1-3,6-11,13,15,18H,4-5,12,14H2,(H,27,28)
• InChIKey: NIVCRRWUFSBHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(1-phenylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9187521
• LogD (pH = 7.4): 0.24455099
• Log P: 3.3637826
• 摩尔折射率: 107.2563 cm^3
• 极化性: 40.635532 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: 2.99
• LOG S: -4.49
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4