N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 721774
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N(C(=O)CSC)(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: CSCC(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C19H30N2O2S/c1-20-11-8-17(9-12-20)14-21(19(22)15-24-3)13-10-16-4-6-18(23-2)7-5-16/h4-7,17H,8-15H2,1-3H3
• InChIKey: RACTWZRSECPYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(methylsulfanyl)acetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.80331665
• LogD (pH = 7.4): 0.81123096
• Log P: 2.3735085
• 摩尔折射率: 102.8394 cm^3
• 极化性: 40.015007 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6