2-{1-cyclohexyl-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 705854
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: N1(C(CN(Cc2cc(F)ccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H29FN2O/c20-17-6-4-5-16(13-17)14-21-10-11-22(19(15-21)9-12-23)18-7-2-1-3-8-18/h4-6,13,18-19,23H,1-3,7-12,14-15H2
• InChIKey: JOSJJPDBTOEJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclohexyl-4-(3-fluorobenzyl)-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): -0.21864958
• LogD (pH = 7.4): 1.1555521
• Log P: 3.1333594
• 摩尔折射率: 92.7093 cm^3
• 极化性: 36.128834 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: 4.08
• LOG S: -1.62
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5