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

• ChemBase编号: 730343
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncsc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ncsc1)C
• InChI: InChI=1S/C16H24N6O2S/c1-20(7-8-23)9-14-18-19-15(21(14)2)12-3-5-22(6-4-12)16(24)13-10-25-11-17-13/h10-12,23H,3-9H2,1-2H3
• InChIKey: NARAOHNGKKNMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(1,3-thiazole-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-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-[methyl({4-methyl-5-[1-(1,3-thiazol-4-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}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): -1.6966548
• LogD (pH = 7.4): -0.85631377
• Log P: -0.82213616
• 摩尔折射率: 98.2328 cm^3
• 极化性: 36.31916 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: -0.59
• LOG S: -2.66
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6