1-(2-methylpropyl)-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 519560
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2(CCOCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C28H37N3O4/c1-21(2)17-30-18-23(25(32)24(19-30)27(34)31-13-7-4-8-14-31)26(33)29-20-28(11-15-35-16-12-28)22-9-5-3-6-10-22/h3,5-6,9-10,18-19,21H,4,7-8,11-17,20H2,1-2H3,(H,29,33)
• InChIKey: NCKDQIUZSBLILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-isobutyl-4-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.410983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.916689
• LogD (pH = 7.4): 2.9166896
• Log P: 2.9166896
• 摩尔折射率: 137.067 cm^3
• 极化性: 52.493423 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -5.56
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6