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

• ChemBase编号: 629227
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCCC2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CCCCC1)C
• InChI: InChI=1S/C19H33N5O2/c1-22(12-13-25)14-17-20-21-18(23(17)2)15-8-10-24(11-9-15)19(26)16-6-4-3-5-7-16/h15-16,25H,3-14H2,1-2H3
• InChIKey: BZZCCUWZQDMZMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48197106
• LogD (pH = 7.4): 0.35837087
• Log P: 0.3925485
• 摩尔折射率: 103.9281 cm^3
• 极化性: 39.396637 Å^3
• 极化表面积: 74.49 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: 1.6
• LOG S: -3.22
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6