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

• ChemBase编号: 400233
• 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)c2ccncc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccncc1)C
• InChI: InChI=1S/C18H26N6O2/c1-22(11-12-25)13-16-20-21-17(23(16)2)14-5-9-24(10-6-14)18(26)15-3-7-19-8-4-15/h3-4,7-8,14,25H,5-6,9-13H2,1-2H3
• InChIKey: JXQPBLQQQIFMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(pyridine-4-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-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-[{[5-(1-isonicotinoylpiperidin-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9618418
• LogD (pH = 7.4): -1.1186656
• Log P: -1.0844517
• 摩尔折射率: 101.2395 cm^3
• 极化性: 37.569122 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.26
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6