5-(4-methylpiperidine-1-carbonyl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 318001
• 分子式: C27H42N4O4
• 平均质量: 486.64678
• 单一同位素质量: 486.32060584
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1(N2CCOCC2)CCCCC1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC1(CCCCC1)N1CCOCC1)C(C)C
• InChI: InChI=1S/C27H42N4O4/c1-20(2)30-17-22(24(32)23(18-30)26(34)29-11-7-21(3)8-12-29)25(33)28-19-27(9-5-4-6-10-27)31-13-15-35-16-14-31/h17-18,20-21H,4-16,19H2,1-3H3,(H,28,33)
• InChIKey: IHMFPCOCAUPULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperidine-1-carbonyl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-4-oxopyridine-3-carboxamide
• 别名: 1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.334061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.062709
• LogD (pH = 7.4): 2.2369156
• Log P: 2.3223803
• 摩尔折射率: 137.2496 cm^3
• 极化性: 52.915993 Å^3
• 极化表面积: 82.19 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: 1.91
• LOG S: -4.63
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5