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

• ChemBase编号: 743233
• 分子式: C24H28ClN3O
• 平均质量: 409.95162
• 单一同位素质量: 409.19209021
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)Cl)Cc1ccccc1C
• InChI: InChI=1S/C24H28ClN3O/c1-18-5-2-3-6-20(18)13-24(17-29)11-4-12-28(16-24)15-21-14-26-27-23(21)19-7-9-22(25)10-8-19/h2-3,5-10,14,29H,4,11-13,15-17H2,1H3,(H,26,27)
• InChIKey: PBOSMPXPWCFFCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0916095
• LogD (pH = 7.4): 3.7128222
• Log P: 5.2603097
• 摩尔折射率: 120.3807 cm^3
• 极化性: 47.403664 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.74
• LOG S: -4.07
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6