2-(methoxymethyl)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1-(3-phenylpropyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 719209
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CCCc1ccccc1)C)C(=O)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C29H35N3O4/c1-22-20-27(33)28(26(21-35-2)32(22)15-7-10-23-8-5-4-6-9-23)29(34)31-18-16-30(17-19-31)24-11-13-25(36-3)14-12-24/h4-6,8-9,11-14,20H,7,10,15-19,21H2,1-3H3
• InChIKey: ZCAVJEXJMVKIBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.909919
• LogD (pH = 7.4): 3.9229174
• Log P: 3.9230857
• 摩尔折射率: 145.5145 cm^3
• 极化性: 54.137497 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -5.41
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7