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

• ChemBase编号: 572108
• 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(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C17H25NO2S/c1-20-16-7-3-5-14(11-16)8-9-15-6-4-10-18(12-15)17(19)13-21-2/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3
• InChIKey: NFCHZZYIHGOISZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

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

JChem

• 摩尔折射率: 89.1133 cm^3
• 极化性: 34.72701 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
• 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