N-[2-(4-methoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 647802
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1ccc(cc1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CN1CCCCC1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H30N2O3/c1-19-6-8-21(9-7-19)17-26(16-14-20-10-12-22(29-2)13-11-20)24(28)18-25-15-4-3-5-23(25)27/h6-13H,3-5,14-18H2,1-2H3
• InChIKey: LXIOKYQSWQXTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-(4-methylbenzyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.428705
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3003857
• LogD (pH = 7.4): 3.3003857
• Log P: 3.3003857
• 摩尔折射率: 114.9404 cm^3
• 极化性: 44.30467 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8