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

• ChemBase编号: 762502
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C17H31N5O/c1-20(11-12-23)13-16-18-19-17(21(16)2)14-7-9-22(10-8-14)15-5-3-4-6-15/h14-15,23H,3-13H2,1-2H3
• InChIKey: VFAZNZBMRGNPAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[5-(1-cyclopentylpiperidin-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): -3.876031
• LogD (pH = 7.4): -1.6863191
• Log P: 0.40685382
• 摩尔折射率: 94.8679 cm^3
• 极化性: 35.9409 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: 1.63
• LOG S: -1.93
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6