2-[1-(cyclohexylmethyl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 699203
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C(CN(Cc2cnccc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H31N3O/c23-12-8-19-16-21(14-18-7-4-9-20-13-18)10-11-22(19)15-17-5-2-1-3-6-17/h4,7,9,13,17,19,23H,1-3,5-6,8,10-12,14-16H2
• InChIKey: JHRHFCSJDUKGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(3-pyridinylmethyl)-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): -1.2488495
• LogD (pH = 7.4): 0.17186691
• Log P: 2.087998
• 摩尔折射率: 95.0668 cm^3
• 极化性: 37.436714 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -0.88
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6