N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 545523
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(N(CCOc1cc(cc(c1)C)C)C)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(CCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H32N2O2/c1-16-12-17(2)14-19(13-16)24-11-10-22(4)20(23)8-7-18-6-5-9-21(3)15-18/h12-14,18H,5-11,15H2,1-4H3
• InChIKey: MYMOAANALATYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(1-methylpiperidin-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.042025354
• LogD (pH = 7.4): 1.5910891
• Log P: 3.2857058
• 摩尔折射率: 99.7193 cm^3
• 极化性: 38.644894 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: 3.76
• LOG S: -4.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7