N-[1-(2,4-dimethylphenyl)propyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 487408
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C(=O)(NC(c1c(cc(cc1)C)C)CC)CN(C1CCNCC1)C
• Canonical SMILES: CCC(c1ccc(cc1C)C)NC(=O)CN(C1CCNCC1)C
• InChI: InChI=1S/C19H31N3O/c1-5-18(17-7-6-14(2)12-15(17)3)21-19(23)13-22(4)16-8-10-20-11-9-16/h6-7,12,16,18,20H,5,8-11,13H2,1-4H3,(H,21,23)
• InChIKey: NMVYZEWFJXJTTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.732472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9009458
• LogD (pH = 7.4): -0.33287904
• Log P: 2.4190578
• 摩尔折射率: 96.5858 cm^3
• 极化性: 37.662228 Å^3

Provided by Chembridge

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.13