N-[(4-methoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 718238
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1ccc(cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CN1CCCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-7-5-17(6-8-19)14-24(15-18-9-11-22-12-10-18)21(26)16-23-13-3-2-4-20(23)25/h5-12H,2-4,13-16H2,1H3
• InChIKey: RYZBPIGDIDZFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(4-methoxybenzyl)-2-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.384567
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1710306
• LogD (pH = 7.4): 1.2790112
• Log P: 1.2806308
• 摩尔折射率: 102.9873 cm^3
• 极化性: 39.798695 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.46
• LOG S: -1.83
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7