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

• ChemBase编号: 846874
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C(CN(CC1)C1CCCCCC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C1CCCCCC1
• InChI: InChI=1S/C20H33N3O/c1-17-7-6-8-18(21-17)15-22-12-13-23(16-20(22)11-14-24)19-9-4-2-3-5-10-19/h6-8,19-20,24H,2-5,9-16H2,1H3
• InChIKey: DPXKBNUKAKPMPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96663296
• LogD (pH = 7.4): 0.4739935
• Log P: 2.4303958
• 摩尔折射率: 99.0063 cm^3
• 极化性: 39.204323 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: 3.44
• LOG S: -2.19
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5