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

• ChemBase编号: 665580
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: c1(c(c(=O)cc(n1C)C)C(=O)NCCCN1CCOCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1Cc1ccccc1F)C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C22H28FN3O3/c1-16-14-20(27)21(19(25(16)2)15-17-6-3-4-7-18(17)23)22(28)24-8-5-9-26-10-12-29-13-11-26/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,24,28)
• InChIKey: QYPAGUUPXZOIEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82814306
• LogD (pH = 7.4): 1.6879604
• Log P: 1.7240536
• 摩尔折射率: 114.1369 cm^3
• 极化性: 42.160763 Å^3
• 极化表面积: 61.88 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: 1.36
• LOG S: -2.27
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7