1-[3-(3-methylphenyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 488898
• 分子式: C15H21NOS
• 平均质量: 263.39834
• 单一同位素质量: 263.1343853
• SMILES: N1(C(=O)CSC)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C15H21NOS/c1-12-5-3-6-13(9-12)14-7-4-8-16(10-14)15(17)11-18-2/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3
• InChIKey: KMRRQLDEDNLVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methylphenyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(3-methylphenyl)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: 3-(3-methylphenyl)-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8932028
• LogD (pH = 7.4): 2.8932028
• Log P: 2.8932028
• 摩尔折射率: 78.4893 cm^3
• 极化性: 30.373219 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.02
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3