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

• ChemBase编号: 653529
• 分子式: C24H32FN3O3
• 平均质量: 429.5275832
• 单一同位素质量: 429.24277012
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1c(=O)cc(n(c1Cc1cccc(c1)F)CCCN1CCOCC1)C)C
• InChI: InChI=1S/C24H32FN3O3/c1-17(2)26-24(30)23-21(16-19-6-4-7-20(25)15-19)28(18(3)14-22(23)29)9-5-8-27-10-12-31-13-11-27/h4,6-7,14-15,17H,5,8-13,16H2,1-3H3,(H,26,30)
• InChIKey: NRQMHOKTXZNGHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.699359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4098796
• LogD (pH = 7.4): 2.439801
• Log P: 2.4974365
• 摩尔折射率: 123.3043 cm^3
• 极化性: 45.834965 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.31
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7