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

• ChemBase编号: 648620
• 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)NCC=C
• Canonical SMILES: C=CCNC(=O)c1c(=O)cc(n(c1Cc1cccc(c1)F)CCCN1CCOCC1)C
• InChI: InChI=1S/C24H30FN3O3/c1-3-8-26-24(30)23-21(17-19-6-4-7-20(25)16-19)28(18(2)15-22(23)29)10-5-9-27-11-13-31-14-12-27/h3-4,6-7,15-16H,1,5,8-14,17H2,2H3,(H,26,30)
• InChIKey: HKBRMXVMMDWAIF-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-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-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: 14.625063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3677464
• LogD (pH = 7.4): 2.397668
• Log P: 2.4553034
• 摩尔折射率: 123.2996 cm^3
• 极化性: 45.590828 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.52
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 9