2-[methyl(piperidin-4-yl)amino]-N-[1-(2-propoxyphenyl)ethyl]acetamide

• ChemBase编号: 413283
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(NC(c1c(OCCC)cccc1)C)CN(C1CCNCC1)C
• Canonical SMILES: CCCOc1ccccc1C(NC(=O)CN(C1CCNCC1)C)C
• InChI: InChI=1S/C19H31N3O2/c1-4-13-24-18-8-6-5-7-17(18)15(2)21-19(23)14-22(3)16-9-11-20-12-10-16/h5-8,15-16,20H,4,9-14H2,1-3H3,(H,21,23)
• InChIKey: LYOGWWIMOYZQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-N-[1-(2-propoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-N-[1-(2-propoxyphenyl)ethyl]acetamide
• 别名: N~2~-methyl-N~2~-piperidin-4-yl-N~1~-[1-(2-propoxyphenyl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.439799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.728658
• LogD (pH = 7.4): -1.1605847
• Log P: 1.5913516
• 摩尔折射率: 97.7152 cm^3
• 极化性: 38.477554 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.84
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8