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

• ChemBase编号: 616858
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCCn1cncn1
• InChI: InChI=1S/C18H24N4OS/c1-15-5-2-3-6-17(15)24-16-8-11-21(12-9-16)18(23)7-4-10-22-14-19-13-20-22/h2-3,5-6,13-14,16H,4,7-12H2,1H3
• InChIKey: VTVWAXOETVMGOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.102373
• LogD (pH = 7.4): 2.1026149
• Log P: 2.102618
• 摩尔折射率: 110.7096 cm^3
• 极化性: 37.710533 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.76
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6