2-(1-{[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 427623
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1nc(cn1CC1CCN(C2CC(CCC2)(C)C)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C1CCCC(C1)(C)C
• InChI: InChI=1S/C18H32N4O/c1-18(2)8-3-4-17(12-18)21-9-5-15(6-10-21)13-22-14-16(7-11-23)19-20-22/h14-15,17,23H,3-13H2,1-2H3
• InChIKey: PPIXMOANJPLDSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(3,3-dimethylcyclohexyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.52486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0456152
• LogD (pH = 7.4): -0.5827813
• Log P: 2.4451084
• 摩尔折射率: 104.6185 cm^3
• 极化性: 36.253506 Å^3
• 极化表面积: 54.18 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: 2.09
• LOG S: -2.31
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5