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

• ChemBase编号: 563518
• 分子式: C34H37N3O3
• 平均质量: 535.67588
• 单一同位素质量: 535.28349206
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: CCc1n(Cc2ccc(cc2)OC)c(C)cc(=O)c1C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H37N3O3/c1-4-30-32(31(38)23-25(2)37(30)24-26-15-17-29(40-3)18-16-26)34(39)36-21-19-35(20-22-36)33(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,23,33H,4,19-22,24H2,1-3H3
• InChIKey: ILLJTVINOZIUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(diphenylmethyl)piperazine-1-carbonyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(diphenylmethyl)piperazine-1-carbonyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methylpyridin-4-one
• 别名: 3-{[4-(diphenylmethyl)-1-piperazinyl]carbonyl}-2-ethyl-1-(4-methoxybenzyl)-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): 4.7020745
• LogD (pH = 7.4): 5.683296
• Log P: 5.7337546
• 摩尔折射率: 162.7845 cm^3
• 极化性: 61.67895 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: 4
• 质子供体: 0
• Log P: 5.43
• LOG S: -5.09
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6