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

• ChemBase编号: 658709
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCC2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C18H31N5O2/c1-21(11-12-24)13-16-19-20-17(22(16)2)14-7-9-23(10-8-14)18(25)15-5-3-4-6-15/h14-15,24H,3-13H2,1-2H3
• InChIKey: VFRBIZBUZUMFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(1-cyclopentanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[5-(1-cyclopentanecarbonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({5-[1-(cyclopentylcarbonyl)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): -0.9265392
• LogD (pH = 7.4): -0.086197786
• Log P: -0.052020147
• 摩尔折射率: 99.3271 cm^3
• 极化性: 37.559483 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: 1.04
• LOG S: -2.64
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6