1-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}azetidin-3-yl)piperidine

• ChemBase编号: 646802
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(Cc2c(cc(c(c2)OC)SC)OC)CC(N2CCCCC2)C1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CC(C1)N1CCCCC1)OC
• InChI: InChI=1S/C18H28N2O2S/c1-21-16-10-18(23-3)17(22-2)9-14(16)11-19-12-15(13-19)20-7-5-4-6-8-20/h9-10,15H,4-8,11-13H2,1-3H3
• InChIKey: OQGAHRLTGBSWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}azetidin-3-yl)piperidine
• IUPAC传统名: 1-(1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}azetidin-3-yl)piperidine
• 别名: 1-{1-[2,5-dimethoxy-4-(methylthio)benzyl]azetidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09800351
• LogD (pH = 7.4): 1.8468571
• Log P: 2.98477
• 摩尔折射率: 98.1483 cm^3
• 极化性: 38.42216 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.57
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6