2-{4-cycloheptyl-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 692258
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: N1(Cc2c(F)cccc2)C(CN(CC1)C1CCCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)C1CCCCCC1
• InChI: InChI=1S/C20H31FN2O/c21-20-10-6-5-7-17(20)15-22-12-13-23(16-19(22)11-14-24)18-8-3-1-2-4-9-18/h5-7,10,18-19,24H,1-4,8-9,11-16H2
• InChIKey: VTSJRMDBFVTSHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2265077
• LogD (pH = 7.4): 1.6018131
• Log P: 3.577928
• 摩尔折射率: 97.3103 cm^3
• 极化性: 37.971027 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: 4.58
• LOG S: -2.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5