2-(4-{[3-(4-chlorophenyl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 721054
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(c(n(nc1C)CCO)C)CN1CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCCC(C1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H26ClN3O/c1-14-19(15(2)23(21-14)10-11-24)13-22-9-3-4-17(12-22)16-5-7-18(20)8-6-16/h5-8,17,24H,3-4,9-13H2,1-2H3
• InChIKey: WGFMPSWLZHGEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-chlorophenyl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-chlorophenyl)piperidin-1-yl]methyl}-3,5-dimethylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[3-(4-chlorophenyl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34647256
• LogD (pH = 7.4): 1.1526134
• Log P: 2.9365196
• 摩尔折射率: 111.051 cm^3
• 极化性: 38.099705 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.37
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5