2-methyl-1-{1-[2-(methylsulfanyl)benzoyl]azetidin-3-yl}piperidine

• ChemBase编号: 439000
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(C(=O)c2c(SC)cccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CSc1ccccc1C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C17H24N2OS/c1-13-7-5-6-10-19(13)14-11-18(12-14)17(20)15-8-3-4-9-16(15)21-2/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3
• InChIKey: WSWURAJXEDJWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-[2-(methylsulfanyl)benzoyl]azetidin-3-yl}piperidine
• IUPAC传统名: 2-methyl-1-{1-[2-(methylsulfanyl)benzoyl]azetidin-3-yl}piperidine
• 别名: 2-methyl-1-{1-[2-(methylthio)benzoyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7836283
• LogD (pH = 7.4): 2.5173564
• Log P: 3.0732832
• 摩尔折射率: 89.9698 cm^3
• 极化性: 34.69496 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3