2-[(3-fluorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 864384
• 分子式: C25H34FN3O4
• 平均质量: 459.5535632
• 单一同位素质量: 459.2533348
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1c(=O)cc(n(c1Cc1cccc(c1)F)CCCN1CCOCC1)C)(C)C
• InChI: InChI=1S/C25H34FN3O4/c1-18-14-22(31)23(24(32)27-25(2,3)17-30)21(16-19-6-4-7-20(26)15-19)29(18)9-5-8-28-10-12-33-13-11-28/h4,6-7,14-15,30H,5,8-13,16-17H2,1-3H3,(H,27,32)
• InChIKey: QDMSSGHYDXLIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxopyridine-3-carboxamide
• 别名: 2-(3-fluorobenzyl)-N-(2-hydroxy-1,1-dimethylethyl)-6-methyl-1-[3-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.23
• LOG S: -4.12
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 129.4862 cm^3
• 极化性: 48.313095 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.179468
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.64354616
• LogD (pH = 7.4): 1.673467
• Log P: 1.7311033