1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 608857
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(=O)CSC)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H24N2O3S/c1-20-14-7-6-12(9-15(14)21-2)17-13-5-4-8-18(10-13)16(19)11-22-3/h6-7,9,13,17H,4-5,8,10-11H2,1-3H3
• InChIKey: KTMHFEXVNUNYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: N-(3,4-dimethoxyphenyl)-1-[(methylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3052046
• LogD (pH = 7.4): 1.4531045
• Log P: 1.4553595
• 摩尔折射率: 91.1599 cm^3
• 极化性: 34.788177 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.05
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3