N-(1-methylpiperidin-4-yl)-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 404145
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c(=O)cccc1)CC(=O)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cn1ccccc1=O)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-22-14-11-19(12-15-22)24(16-10-18-7-3-2-4-8-18)21(26)17-23-13-6-5-9-20(23)25/h2-9,13,19H,10-12,14-17H2,1H3
• InChIKey: PGNAYBFHCXBXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-2-(2-oxopyridin-1-yl)-N-(2-phenylethyl)acetamide
• 别名: N-(1-methyl-4-piperidinyl)-2-(2-oxo-1(2H)-pyridinyl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.4464422
• LogD (pH = 7.4): 0.3105623
• Log P: 1.3988712
• 摩尔折射率: 105.4609 cm^3
• 极化性: 39.956696 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.257536
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3