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

• ChemBase编号: 595613
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: N1(C(=O)CSC)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H24N2OS/c1-12-6-7-14(9-13(12)2)17-15-5-4-8-18(10-15)16(19)11-20-3/h6-7,9,15,17H,4-5,8,10-11H2,1-3H3
• InChIKey: GAOXLJJHUBFNSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6759658
• LogD (pH = 7.4): 2.7957804
• Log P: 2.7975447
• 摩尔折射率: 88.3159 cm^3
• 极化性: 33.27357 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.2
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3