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

• ChemBase编号: 830229
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c([nH]nc1C)SCCN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(CN1CCSc1[nH]nc(n1)C)(C)c1ccccc1
• InChI: InChI=1S/C17H22N4OS/c1-13-18-16(20-19-13)23-11-10-21-12-17(2,9-8-15(21)22)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H,18,19,20)
• InChIKey: VNKVPEXKSALIPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1211393
• LogD (pH = 7.4): 3.0776532
• Log P: 3.1217394
• 摩尔折射率: 94.7306 cm^3
• 极化性: 35.89121 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.95
• LOG S: -4.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5