N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 580843
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(CN(C1CCNCC1)C)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)CN(C1CCNCC1)C)COc1c(C)cccc1C
• InChI: InChI=1S/C19H31N3O2/c1-14-6-5-7-15(2)19(14)24-13-16(3)21-18(23)12-22(4)17-8-10-20-11-9-17/h5-7,16-17,20H,8-13H2,1-4H3,(H,21,23)
• InChIKey: HUVHWCFQHLDWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[2-(2,6-dimethylphenoxy)-1-methylethyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 15.656952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5042264
• LogD (pH = 7.4): -0.9358761
• Log P: 1.8161118
• 摩尔折射率: 98.0014 cm^3
• 极化性: 38.328346 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.73
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7