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

• ChemBase编号: 388238
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H33N3O3/c1-4-24-27(25(32)18-21(2)31(24)20-23-12-8-9-13-26(23)34-3)28(33)30-16-14-29(15-17-30)19-22-10-6-5-7-11-22/h5-13,18H,4,14-17,19-20H2,1-3H3
• InChIKey: XLULMHFOFIQHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methylpyridin-4-one
• 别名: 3-[(4-benzyl-1-piperazinyl)carbonyl]-2-ethyl-1-(2-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): 2.99207
• LogD (pH = 7.4): 3.9074085
• Log P: 3.9495146
• 摩尔折射率: 138.5017 cm^3
• 极化性: 52.068844 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: 2.84
• LOG S: -3.46
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5