2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-3-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 343300
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)Cc1c(c(=O)cc(n1CCCN1CCOCC1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C25H32FN3O3/c1-19-16-23(30)24(25(31)28-9-2-3-10-28)22(18-20-6-4-7-21(26)17-20)29(19)11-5-8-27-12-14-32-15-13-27/h4,6-7,16-17H,2-3,5,8-15,18H2,1H3
• InChIKey: OPKUWIFWEXKQDY-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]-3-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-3-(pyrrolidine-1-carbonyl)pyridin-4-one
• 别名: 2-(3-fluorobenzyl)-6-methyl-1-[3-(4-morpholinyl)propyl]-3-(1-pyrrolidinylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2659699
• LogD (pH = 7.4): 2.2958915
• Log P: 2.3535273
• 摩尔折射率: 126.5746 cm^3
• 极化性: 46.949924 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.06
• LOG S: -2.93
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7