N-methyl-2-(2-oxopiperidin-1-yl)-N-[(4-phenoxyphenyl)methyl]acetamide

• ChemBase编号: 477346
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)CN1CCCCC1=O
• InChI: InChI=1S/C21H24N2O3/c1-22(21(25)16-23-14-6-5-9-20(23)24)15-17-10-12-19(13-11-17)26-18-7-3-2-4-8-18/h2-4,7-8,10-13H,5-6,9,14-16H2,1H3
• InChIKey: DBJSJYDYKWDIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxopiperidin-1-yl)-N-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopiperidin-1-yl)-N-[(4-phenoxyphenyl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1-piperidinyl)-N-(4-phenoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.46596
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4317884
• LogD (pH = 7.4): 2.4317884
• Log P: 2.4317884
• 摩尔折射率: 100.3092 cm^3
• 极化性: 38.912655 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6