1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 413409
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C18H26N2OS/c1-14-5-3-4-10-20(14)16-12-19(13-16)18(21)11-15-6-8-17(22-2)9-7-15/h6-9,14,16H,3-5,10-13H2,1-2H3
• InChIKey: PZOZGLRXTZQEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 2-methyl-1-(1-{[4-(methylthio)phenyl]acetyl}-3-azetidinyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5081604
• LogD (pH = 7.4): 2.2793064
• Log P: 3.0534487
• 摩尔折射率: 94.0212 cm^3
• 极化性: 36.752876 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4