5-(4-methylpiperidine-1-carbonyl)-4-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 839144
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1noc(c1)c1ccccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1noc(c1)c1ccccc1)C(C)C
• InChI: InChI=1S/C26H30N4O4/c1-17(2)30-15-21(24(31)22(16-30)26(33)29-11-9-18(3)10-12-29)25(32)27-14-20-13-23(34-28-20)19-7-5-4-6-8-19/h4-8,13,15-18H,9-12,14H2,1-3H3,(H,27,32)
• InChIKey: BUVDKCZYZNURPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperidine-1-carbonyl)-4-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-N-[(5-phenyl-3-isoxazolyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.336479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5369127
• LogD (pH = 7.4): 2.5369134
• Log P: 2.5369139
• 摩尔折射率: 129.7983 cm^3
• 极化性: 50.255405 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -6.73
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 5