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

• ChemBase编号: 469657
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCC2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C17H29N5O2/c1-20(10-11-23)12-15-18-19-16(21(15)2)13-6-8-22(9-7-13)17(24)14-4-3-5-14/h13-14,23H,3-12H2,1-2H3
• InChIKey: VHYINCZKSKBIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(1-cyclobutanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[5-(1-cyclobutanecarbonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({5-[1-(cyclobutylcarbonyl)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): -1.3711075
• LogD (pH = 7.4): -0.5307664
• Log P: -0.49658883
• 摩尔折射率: 94.7261 cm^3
• 极化性: 35.723194 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: 0.47
• LOG S: -2.05
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6