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

• ChemBase编号: 402557
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)N1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)OCc1c(c(=O)cc(n1CCN1CCOCC1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H35N3O4/c1-20-6-8-22(9-7-20)33-19-23-25(26(31)28-10-4-3-5-11-28)24(30)18-21(2)29(23)13-12-27-14-16-32-17-15-27/h6-9,18H,3-5,10-17,19H2,1-2H3
• InChIKey: CEZXDOXQMCNFSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1704655
• LogD (pH = 7.4): 2.7251923
• Log P: 2.739771
• 摩尔折射率: 132.3196 cm^3
• 极化性: 49.72832 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: 1.23
• LOG S: -2.69
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7