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

• ChemBase编号: 855614
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-2-21-16(8-9-19-21)17(22)20-10-4-7-15(12-20)13-5-3-6-14(11-13)18(23)24/h3,5-6,8-9,11,15H,2,4,7,10,12H2,1H3,(H,23,24)
• InChIKey: OCIYTPPKYJIPCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0413637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51242226
• LogD (pH = 7.4): -1.152473
• Log P: 1.9826332
• 摩尔折射率: 102.4241 cm^3
• 极化性: 33.998768 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: 0.95
• LOG S: -2.4
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4