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

• ChemBase编号: 728112
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NC1CC1
• Canonical SMILES: Fc1cccc(c1)Cc1c(C(=O)NC2CC2)c(=O)cc(n1CCCN1CCOCC1)C
• InChI: InChI=1S/C24H30FN3O3/c1-17-14-22(29)23(24(30)26-20-6-7-20)21(16-18-4-2-5-19(25)15-18)28(17)9-3-8-27-10-12-31-13-11-27/h2,4-5,14-15,20H,3,6-13,16H2,1H3,(H,26,30)
• InChIKey: PLXUISQDFIHZMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.602503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1020612
• LogD (pH = 7.4): 2.1319826
• Log P: 2.189618
• 摩尔折射率: 121.3481 cm^3
• 极化性: 45.112724 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: 1.44
• LOG S: -3.59
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 8