2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-cyclohexylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 488548
• 分子式: C19H28ClFN2O
• 平均质量: 354.8898232
• 单一同位素质量: 354.18741943
• SMILES: N1(C(CN(Cc2c(F)cccc2Cl)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H28ClFN2O/c20-18-7-4-8-19(21)17(18)14-22-10-11-23(16(13-22)9-12-24)15-5-2-1-3-6-15/h4,7-8,15-16,24H,1-3,5-6,9-14H2
• InChIKey: KLHFLLIKLBFKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-cyclohexylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-cyclohexylpiperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-6-fluorobenzyl)-1-cyclohexyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4593563
• LogD (pH = 7.4): 1.9648077
• Log P: 3.737404
• 摩尔折射率: 97.5141 cm^3
• 极化性: 38.0092 Å^3
• 极化表面积: 26.71 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: 4.79
• LOG S: -2.38
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5