2-{1-cyclohexyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 407361
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc(n1)C
• InChI: InChI=1S/C19H31N3O/c1-16-6-5-7-17(20-16)14-21-11-12-22(19(15-21)10-13-23)18-8-3-2-4-9-18/h5-7,18-19,23H,2-4,8-15H2,1H3
• InChIKey: PKFCSULHQNWULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3745939
• LogD (pH = 7.4): 0.13201493
• Log P: 1.9858271
• 摩尔折射率: 94.4053 cm^3
• 极化性: 37.359528 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -1.83
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5