2-({[5-(1-cyclohexylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 542832
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C18H33N5O/c1-21(12-13-24)14-17-19-20-18(22(17)2)15-8-10-23(11-9-15)16-6-4-3-5-7-16/h15-16,24H,3-14H2,1-2H3
• InChIKey: AOWQLLPQSRRWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(1-cyclohexylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[5-(1-cyclohexylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[5-(1-cyclohexylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4789517
• LogD (pH = 7.4): -1.4543381
• Log P: 0.8514225
• 摩尔折射率: 99.4689 cm^3
• 极化性: 37.781677 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.52
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6