1-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 792852
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: c1(n(c(nn1)CO)C)C1CN(C(=O)CSC)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)c1nnc(n1C)CO
• InChI: InChI=1S/C12H20N4O2S/c1-15-10(7-17)13-14-12(15)9-4-3-5-16(6-9)11(18)8-19-2/h9,17H,3-8H2,1-2H3
• InChIKey: CTYPJCUZHMWQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: (4-methyl-5-{1-[(methylthio)acetyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.770447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9701565
• LogD (pH = 7.4): -0.97011685
• Log P: -0.97011614
• 摩尔折射率: 77.033 cm^3
• 极化性: 28.810883 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.19
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4