N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(methylsulfanyl)acetamide

• ChemBase编号: 524585
• 分子式: C20H32N2OS
• 平均质量: 348.54588
• 单一同位素质量: 348.22353465
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)CSC
• Canonical SMILES: CSCC(=O)N(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C20H32N2OS/c1-4-22(20(23)16-24-3)15-18-9-12-21(13-10-18)14-11-19-8-6-5-7-17(19)2/h5-8,18H,4,9-16H2,1-3H3
• InChIKey: AMFMALHVFBAFLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.08173574
• LogD (pH = 7.4): 1.5206426
• Log P: 3.401409
• 摩尔折射率: 106.166 cm^3
• 极化性: 41.043606 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.33
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6