3-(4-benzylpiperazine-1-carbonyl)-1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 838540
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(c(n(c(cc1=O)C)CC1CCCCC1)COC)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CC1CCCCC1)C)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O3/c1-21-17-25(31)26(24(20-33-2)30(21)19-23-11-7-4-8-12-23)27(32)29-15-13-28(14-16-29)18-22-9-5-3-6-10-22/h3,5-6,9-10,17,23H,4,7-8,11-16,18-20H2,1-2H3
• InChIKey: DQFVJWONPQKZER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methylpyridin-4-one
• 别名: 3-[(4-benzyl-1-piperazinyl)carbonyl]-1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6132457
• LogD (pH = 7.4): 3.5285842
• Log P: 3.5706902
• 摩尔折射率: 134.9418 cm^3
• 极化性: 50.967 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.21
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6