3-(azocane-1-carbonyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 709380
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(c(=O)cc(n1CCN1CCOCC1)C)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C28H39N3O4/c1-22-8-10-24(11-9-22)35-21-25-27(28(33)30-12-6-4-3-5-7-13-30)26(32)20-23(2)31(25)15-14-29-16-18-34-19-17-29/h8-11,20H,3-7,12-19,21H2,1-2H3
• InChIKey: QFYGHHAIUQLQHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocane-1-carbonyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(azocane-1-carbonyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]pyridin-4-one
• 别名: 3-(1-azocanylcarbonyl)-6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0596023
• LogD (pH = 7.4): 3.6143296
• Log P: 3.6289082
• 摩尔折射率: 141.5216 cm^3
• 极化性: 53.409733 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.65
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7