N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 573232
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CCC(=O)N(CCOc2c(cccc2C)C)C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(CCOc1c(C)cccc1C)C
• InChI: InChI=1S/C20H32N2O2/c1-16-8-7-9-17(2)20(16)24-15-14-22(4)19(23)12-11-18-10-5-6-13-21(18)3/h7-9,18H,5-6,10-15H2,1-4H3
• InChIKey: UEFIFNHAKHUPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.059673853
• LogD (pH = 7.4): 1.424158
• Log P: 3.4152617
• 摩尔折射率: 99.5895 cm^3
• 极化性: 38.64658 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7