N-tert-butyl-4-oxo-5-(3-phenylpiperidine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 388593
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C25H33N3O3/c1-17(2)28-15-20(23(30)26-25(3,4)5)22(29)21(16-28)24(31)27-13-9-12-19(14-27)18-10-7-6-8-11-18/h6-8,10-11,15-17,19H,9,12-14H2,1-5H3,(H,26,30)
• InChIKey: HYHKADFVSHZLPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.184936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0649135
• LogD (pH = 7.4): 3.0649142
• Log P: 3.0649142
• 摩尔折射率: 123.0758 cm^3
• 极化性: 47.001938 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.85
• LOG S: -6.68
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4