2-(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 431536
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(SC)cccc2)CC1)C(O)(C)C
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-18(2,24)16-12-22(20-19-16)13-8-10-21(11-9-13)17(23)14-6-4-5-7-15(14)25-3/h4-7,12-13,24H,8-11H2,1-3H3
• InChIKey: HXBOYRNWKROLOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-(1-{1-[2-(methylthio)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0719733
• LogD (pH = 7.4): 2.071974
• Log P: 2.0719743
• 摩尔折射率: 111.971 cm^3
• 极化性: 38.204933 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: 0.28
• LOG S: -3.38
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4