N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 407346
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N(C(=O)CCN1C(=O)CCCC1)(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1ncccc1C)Cc1ccccc1)CCN1CCCCC1=O
• InChI: InChI=1S/C22H27N3O2/c1-18-8-7-13-23-20(18)17-25(16-19-9-3-2-4-10-19)22(27)12-15-24-14-6-5-11-21(24)26/h2-4,7-10,13H,5-6,11-12,14-17H2,1H3
• InChIKey: DPHZTOZFKGGSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2132077
• LogD (pH = 7.4): 2.269438
• Log P: 2.2702081
• 摩尔折射率: 105.7425 cm^3
• 极化性: 40.8873 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7