2-[1-(cyclohexylmethyl)-4-[1-(4-fluorophenyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 412223
• 分子式: C24H38FN3O
• 平均质量: 403.5764232
• 单一同位素质量: 403.29989107
• SMILES: N1(CC(N(CC2CCCCC2)CC1)CCO)C1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)C1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H38FN3O/c25-21-6-8-22(9-7-21)26-13-10-23(11-14-26)28-16-15-27(24(19-28)12-17-29)18-20-4-2-1-3-5-20/h6-9,20,23-24,29H,1-5,10-19H2
• InChIKey: LTMZNPJOHOZUQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23590834
• LogD (pH = 7.4): 1.561002
• Log P: 3.6418254
• 摩尔折射率: 118.7771 cm^3
• 极化性: 45.75266 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.88
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6