2-(5-{1-[(4-methylphenyl)sulfanyl]ethyl}-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 561400
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(nc(nn1CCO)CC1CCN(CC1)C)C(Sc1ccc(cc1)C)C
• Canonical SMILES: OCCn1nc(nc1C(Sc1ccc(cc1)C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C20H30N4OS/c1-15-4-6-18(7-5-15)26-16(2)20-21-19(22-24(20)12-13-25)14-17-8-10-23(3)11-9-17/h4-7,16-17,25H,8-14H2,1-3H3
• InChIKey: LQANDXIGIPLMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(4-methylphenyl)sulfanyl]ethyl}-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{1-[(4-methylphenyl)sulfanyl]ethyl}-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl)ethanol
• 别名: 2-{5-{1-[(4-methylphenyl)thio]ethyl}-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

Provided by Chembridge

• Log P: 2.88
• LOG S: -3.38
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 121.7348 cm^3
• 极化性: 42.16973 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.385632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12515077
• LogD (pH = 7.4): 1.8126323
• Log P: 3.3388321