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

• ChemBase编号: 865918
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCCCC2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CCCCCC1)C
• InChI: InChI=1S/C20H35N5O2/c1-23(13-14-26)15-18-21-22-19(24(18)2)16-9-11-25(12-10-16)20(27)17-7-5-3-4-6-8-17/h16-17,26H,3-15H2,1-2H3
• InChIKey: VLKPJUXCKWYMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(1-cycloheptanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[5-(1-cycloheptanecarbonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({5-[1-(cycloheptylcarbonyl)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): -0.037403423
• LogD (pH = 7.4): 0.80293953
• Log P: 0.8371172
• 摩尔折射率: 108.5291 cm^3
• 极化性: 41.234562 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: 2.17
• LOG S: -3.81
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6