5-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-phenylpiperidin-2-one

• ChemBase编号: 657525
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(c(nns1)C)CN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1snnc1C)(C)c1ccccc1
• InChI: InChI=1S/C16H19N3OS/c1-12-14(21-18-17-12)10-19-11-16(2,9-8-15(19)20)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
• InChIKey: JKYCNNASAKJHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-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): 2.5424325
• LogD (pH = 7.4): 2.5424335
• Log P: 2.5424335
• 摩尔折射率: 84.0065 cm^3
• 极化性: 31.98209 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.88
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3