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

• ChemBase编号: 781731
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)CCN1CCOCC1)C
• InChI: InChI=1S/C27H37N3O4/c1-20-4-6-23(7-5-20)34-19-24-26(27(32)29-10-8-21(2)9-11-29)25(31)18-22(3)30(24)13-12-28-14-16-33-17-15-28/h4-7,18,21H,8-17,19H2,1-3H3
• InChIKey: HNVFDYWSYNCIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(4-methylphenoxymethyl)-3-(4-methylpiperidine-1-carbonyl)-1-[2-(morpholin-4-yl)ethyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-2-(4-methylphenoxymethyl)-3-(4-methylpiperidine-1-carbonyl)-1-[2-(morpholin-4-yl)ethyl]pyridin-4-one
• 别名: 6-methyl-2-[(4-methylphenoxy)methyl]-3-[(4-methyl-1-piperidinyl)carbonyl]-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): 2.4574845
• LogD (pH = 7.4): 3.0122113
• Log P: 3.02679
• 摩尔折射率: 136.8682 cm^3
• 极化性: 51.568825 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: 1.75
• LOG S: -3.41
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7