(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 642930
• 分子式: C21H24ClN3OS
• 平均质量: 401.95276
• 单一同位素质量: 401.13286108
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C21H24ClN3OS/c1-24-13-17(20(23-24)16-4-2-5-18(22)12-16)14-25-9-7-15(8-10-25)21(26)19-6-3-11-27-19/h2-6,11-13,15,21,26H,7-10,14H2,1H3
• InChIKey: HJBUABKQNAYROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6792103
• LogD (pH = 7.4): 3.4460475
• Log P: 4.4554048
• 摩尔折射率: 122.7881 cm^3
• 极化性: 44.254574 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.94
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5