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

• ChemBase编号: 704921
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncccc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C18H26N6O2/c1-22(11-12-25)13-16-20-21-17(23(16)2)14-6-9-24(10-7-14)18(26)15-5-3-4-8-19-15/h3-5,8,14,25H,6-7,9-13H2,1-2H3
• InChIKey: PWGPMCZAZGEYNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.7327792
• Log P: -0.69860137
• 摩尔折射率: 100.8675 cm^3
• 极化性: 37.574596 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5731353

Provided by Chembridge

• Log P: -0.63
• LOG S: -2.58
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1