2-[(2-methylphenyl)sulfanyl]-N-[(1-methylpiperidin-3-yl)methyl]acetamide

• ChemBase编号: 857319
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: N1(CC(CNC(=O)CSc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)CSc1ccccc1C
• InChI: InChI=1S/C16H24N2OS/c1-13-6-3-4-8-15(13)20-12-16(19)17-10-14-7-5-9-18(2)11-14/h3-4,6,8,14H,5,7,9-12H2,1-2H3,(H,17,19)
• InChIKey: VQDMTQHJCPQWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylphenyl)sulfanyl]-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(2-methylphenyl)sulfanyl]-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• 别名: 2-[(2-methylphenyl)thio]-N-[(1-methylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.852528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9401493
• LogD (pH = 7.4): 0.68204457
• Log P: 2.2272308
• 摩尔折射率: 86.9795 cm^3
• 极化性: 33.72538 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.41
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5