4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 681208
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CCC(NC(=O)Cn2c(=O)cccc2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(Cn1ccccc1=O)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c24-17(14-23-11-5-4-8-18(23)25)20-16-9-12-22(13-10-16)19(26)21-15-6-2-1-3-7-15/h1-8,11,16H,9-10,12-14H2,(H,20,24)(H,21,26)
• InChIKey: RVOMXIZFFGPLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2-oxopyridin-1-yl)acetamido]-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(2-oxopyridin-1(2H)-yl)acetyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.416824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29665416
• LogD (pH = 7.4): 0.29665378
• Log P: 0.29665416
• 摩尔折射率: 100.5996 cm^3
• 极化性: 37.097015 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.0
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 4