5-methyl-1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-phenylpiperidin-2-one

• ChemBase编号: 484198
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1(c(nnc1)SCCN1C(=O)CCC(C1)(c1ccccc1)C)C
• Canonical SMILES: O=C1CCC(CN1CCSc1nncn1C)(C)c1ccccc1
• InChI: InChI=1S/C17H22N4OS/c1-17(14-6-4-3-5-7-14)9-8-15(22)21(12-17)10-11-23-16-19-18-13-20(16)2/h3-7,13H,8-12H2,1-2H3
• InChIKey: TYEMJNSNENNSEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9645351
• LogD (pH = 7.4): 1.9646684
• Log P: 1.9646701
• 摩尔折射率: 95.3124 cm^3
• 极化性: 35.90143 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: 2.82
• LOG S: -4.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5