1-benzyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 440532
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N1CC(CCC1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C23H27N3O3/c1-3-11-24-22(28)19-15-25(14-18-9-5-4-6-10-18)16-20(21(19)27)23(29)26-12-7-8-17(2)13-26/h3-6,9-10,15-17H,1,7-8,11-14H2,2H3,(H,24,28)
• InChIKey: KCRBFUUVYFSDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-benzyl-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.270276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5594895
• LogD (pH = 7.4): 2.5594907
• Log P: 2.5594907
• 摩尔折射率: 113.7831 cm^3
• 极化性: 43.07619 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: 1.08
• LOG S: -5.32
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6