1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 452966
• 分子式: C17H25NO2S
• 平均质量: 307.4509
• 单一同位素质量: 307.16060005
• SMILES: N1(C(=O)CSC)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C17H25NO2S/c1-20-16-9-7-14(8-10-16)5-6-15-4-3-11-18(12-15)17(19)13-21-2/h7-10,15H,3-6,11-13H2,1-2H3
• InChIKey: RLOOFCOPPRGYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1112475
• LogD (pH = 7.4): 3.1112475
• Log P: 3.1112475
• 摩尔折射率: 89.1133 cm^3
• 极化性: 34.726353 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.64
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4