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

• ChemBase编号: 469917
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)[nH]c(=O)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C21H25N3O3/c1-15-4-2-5-17(14-15)22-20(26)9-8-16-10-12-24(13-11-16)21(27)18-6-3-7-19(25)23-18/h2-7,14,16H,8-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: DLXANRDIJDLIDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.568519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9388683
• LogD (pH = 7.4): 1.9363014
• Log P: 1.938902
• 摩尔折射率: 107.8427 cm^3
• 极化性: 39.55324 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.57
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5