2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-cyclohexylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 355729
• 分子式: C23H31ClN4O
• 平均质量: 414.97144
• 单一同位素质量: 414.21863931
• SMILES: N1(C(CN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H31ClN4O/c24-20-8-6-19(7-9-20)23-25-14-18(15-26-23)16-27-11-12-28(22(17-27)10-13-29)21-4-2-1-3-5-21/h6-9,14-15,21-22,29H,1-5,10-13,16-17H2
• InChIKey: QLVKWALCCPINQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-cyclohexylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-cyclohexylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-1-cyclohexyl-2-piperazinyl)ethanol

理论计算性质

JChem

• LogD (pH = 7.4): 2.0373132
• Log P: 3.8598955
• 摩尔折射率: 129.3731 cm^3
• 极化性: 46.835587 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48033217

Provided by Chembridge

• Log P: 4.3
• LOG S: -3.05
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1