2-[(2-fluorophenyl)methyl]-1,6-dimethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 854924
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: c1(c(c(=O)cc(n1C)C)C(=O)NCC1(N2CCOCC2)CCCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1Cc1ccccc1F)C)C)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C25H32FN3O3/c1-18-15-22(30)23(21(28(18)2)16-19-7-3-4-8-20(19)26)24(31)27-17-25(9-5-6-10-25)29-11-13-32-14-12-29/h3-4,7-8,15H,5-6,9-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: HUFCACZZMUMZCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.772194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8787745
• LogD (pH = 7.4): 2.8880806
• Log P: 2.9425645
• 摩尔折射率: 125.5743 cm^3
• 极化性: 46.949825 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.29
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6