N-[2-(2,4-dimethoxyphenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 711204
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N(CC(=O)NCCc1c(cc(cc1)OC)OC)(C1CCNCC1)C
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)CN(C1CCNCC1)C
• InChI: InChI=1S/C18H29N3O3/c1-21(15-7-9-19-10-8-15)13-18(22)20-11-6-14-4-5-16(23-2)12-17(14)24-3/h4-5,12,15,19H,6-11,13H2,1-3H3,(H,20,22)
• InChIKey: WJPIEADULAEMOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.482005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8943388
• LogD (pH = 7.4): -2.3256168
• Log P: 0.42643622
• 摩尔折射率: 95.242 cm^3
• 极化性: 37.309933 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.64
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8