3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 342714
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1(c(nnc1)CCC(=O)N1CCC(Sc2c(C)cccc2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCc1nncn1C
• InChI: InChI=1S/C18H24N4OS/c1-14-5-3-4-6-16(14)24-15-9-11-22(12-10-15)18(23)8-7-17-20-19-13-21(17)2/h3-6,13,15H,7-12H2,1-2H3
• InChIKey: KALFGRVBOBEWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• 别名: 4-[(2-methylphenyl)thio]-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4501283
• LogD (pH = 7.4): 1.4503001
• Log P: 1.4503022
• 摩尔折射率: 100.4948 cm^3
• 极化性: 37.63872 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5