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

• ChemBase编号: 510680
• 分子式: C25H32FN3O3S
• 平均质量: 473.6032832
• 单一同位素质量: 473.21484112
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: Fc1cccc(c1)Cc1n(CCCN2CCOCC2)c(C)cc(=O)c1C(=O)N1CCSCC1
• InChI: InChI=1S/C25H32FN3O3S/c1-19-16-23(30)24(25(31)28-10-14-33-15-11-28)22(18-20-4-2-5-21(26)17-20)29(19)7-3-6-27-8-12-32-13-9-27/h2,4-5,16-17H,3,6-15,18H2,1H3
• InChIKey: KKPKMGOKLOCQHL-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-(thiomorpholine-4-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-3-(thiomorpholine-4-carbonyl)pyridin-4-one
• 别名: 2-(3-fluorobenzyl)-6-methyl-1-[3-(4-morpholinyl)propyl]-3-(4-thiomorpholinylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2213311
• LogD (pH = 7.4): 2.251253
• Log P: 2.3088884
• 摩尔折射率: 134.3937 cm^3
• 极化性: 50.015926 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: 1.33
• LOG S: -2.85
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7