2-(methoxymethyl)-6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(naphthalen-1-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 678519
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: COCc1n(Cc2cccc3c2cccc3)c(C)cc(=O)c1C(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C31H33N3O3/c1-22-9-4-7-14-27(22)32-15-17-33(18-16-32)31(36)30-28(21-37-3)34(23(2)19-29(30)35)20-25-12-8-11-24-10-5-6-13-26(24)25/h4-14,19H,15-18,20-21H2,1-3H3
• InChIKey: QMBDHHRCMPAPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(naphthalen-1-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(methoxymethyl)-6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(naphthalen-1-ylmethyl)pyridin-4-one
• 别名: 2-(methoxymethyl)-6-methyl-3-{[4-(2-methylphenyl)-1-piperazinyl]carbonyl}-1-(1-naphthylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8447156
• LogD (pH = 7.4): 4.850353
• Log P: 4.8504252
• 摩尔折射率: 151.1867 cm^3
• 极化性: 57.30887 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -5.8
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5