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

• ChemBase编号: 866321
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n(c1Cc1cccc(c1)F)CCCN1CCOCC1)C)CC
• InChI: InChI=1S/C25H34FN3O3/c1-4-28(5-2)25(31)24-22(18-20-8-6-9-21(26)17-20)29(19(3)16-23(24)30)11-7-10-27-12-14-32-15-13-27/h6,8-9,16-17H,4-5,7,10-15,18H2,1-3H3
• InChIKey: WQKCSWYQVXTTGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5737883
• LogD (pH = 7.4): 2.60371
• Log P: 2.6613457
• 摩尔折射率: 128.5308 cm^3
• 极化性: 47.673023 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.48
• LOG S: -2.45
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7