N-benzyl-N-methyl-3-[1-(6-oxo-1,6-dihydropyridine-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 412645
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CCC(CCC(=O)N(Cc3ccccc3)C)CC2)[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(16-18-6-3-2-4-7-18)21(27)11-10-17-12-14-25(15-13-17)22(28)19-8-5-9-20(26)23-19/h2-9,17H,10-16H2,1H3,(H,23,26)
• InChIKey: UDXLJGAUADAOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-[1-(6-oxo-1,6-dihydropyridine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-benzyl-N-methyl-3-[1-(6-oxo-1H-pyridine-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-benzyl-N-methyl-3-{1-[(6-oxo-1,6-dihydropyridin-2-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 9.568529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3560275
• LogD (pH = 7.4): 1.3534608
• Log P: 1.3560613
• 摩尔折射率: 110.7524 cm^3
• 极化性: 41.478027 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.29
• LOG S: -3.54
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 6