N-{[1-(6-oxo-1,6-dihydropyridine-2-carbonyl)piperidin-3-yl]methyl}-3-phenylpropanamide

• ChemBase编号: 627070
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC(CNC(=O)CCc3ccccc3)CCC2)[nH]c(=O)ccc1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1CCCN(C1)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C21H25N3O3/c25-19(12-11-16-6-2-1-3-7-16)22-14-17-8-5-13-24(15-17)21(27)18-9-4-10-20(26)23-18/h1-4,6-7,9-10,17H,5,8,11-15H2,(H,22,25)(H,23,26)
• InChIKey: FFJOOYVRHDHOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(6-oxo-1,6-dihydropyridine-2-carbonyl)piperidin-3-yl]methyl}-3-phenylpropanamide
• IUPAC传统名: N-{[1-(6-oxo-1H-pyridine-2-carbonyl)piperidin-3-yl]methyl}-3-phenylpropanamide
• 别名: N-({1-[(6-oxo-1,6-dihydropyridin-2-yl)carbonyl]piperidin-3-yl}methyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.568477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0959542
• LogD (pH = 7.4): 1.0933872
• Log P: 1.0959883
• 摩尔折射率: 105.8339 cm^3
• 极化性: 39.640427 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.1
• LOG S: -3.27
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6