3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1-(3-phenylpropyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 619920
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CCCc1ccccc1)C)C(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C30H37N3O3/c1-22-12-13-23(2)26(19-22)31-15-17-32(18-16-31)30(35)29-27(21-36-4)33(24(3)20-28(29)34)14-8-11-25-9-6-5-7-10-25/h5-7,9-10,12-13,19-20H,8,11,14-18,21H2,1-4H3
• InChIKey: GYIWXDHPHJSTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1-(3-phenylpropyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1-(3-phenylpropyl)pyridin-4-one
• 别名: 3-{[4-(2,5-dimethylphenyl)-1-piperazinyl]carbonyl}-2-(methoxymethyl)-6-methyl-1-(3-phenylpropyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.099658
• LogD (pH = 7.4): 5.1074986
• Log P: 5.1075997
• 摩尔折射率: 149.1337 cm^3
• 极化性: 55.154293 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -6.86
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7