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

• ChemBase编号: 734714
• 分子式: C27H36FN3O3
• 平均质量: 469.5914432
• 单一同位素质量: 469.27407025
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: Fc1cccc(c1)Cc1n(CCCN2CCOCC2)c(C)cc(=O)c1C(=O)N1CCCCCC1
• InChI: InChI=1S/C27H36FN3O3/c1-21-18-25(32)26(27(33)30-11-4-2-3-5-12-30)24(20-22-8-6-9-23(28)19-22)31(21)13-7-10-29-14-16-34-17-15-29/h6,8-9,18-19H,2-5,7,10-17,20H2,1H3
• InChIKey: OXKZFVJOZFYCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(azepane-1-carbonyl)-2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]pyridin-4-one
• 别名: 3-(1-azepanylcarbonyl)-2-(3-fluorobenzyl)-6-methyl-1-[3-(4-morpholinyl)propyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1551063
• LogD (pH = 7.4): 3.1850288
• Log P: 3.2426646
• 摩尔折射率: 135.7766 cm^3
• 极化性: 50.6262 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: 2.18
• LOG S: -2.93
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7