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

• ChemBase编号: 371517
• 分子式: C14H28N2OS
• 平均质量: 272.44992
• 单一同位素质量: 272.19223453
• SMILES: N(C(=O)CSC)(CCN1CCC(CC1)C)C(C)C
• Canonical SMILES: CSCC(=O)N(C(C)C)CCN1CCC(CC1)C
• InChI: InChI=1S/C14H28N2OS/c1-12(2)16(14(17)11-18-4)10-9-15-7-5-13(3)6-8-15/h12-13H,5-11H2,1-4H3
• InChIKey: VNJSUGDQGZZBJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8734101
• LogD (pH = 7.4): 0.8856051
• Log P: 1.9600512
• 摩尔折射率: 80.6166 cm^3
• 极化性: 31.585901 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6