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

• ChemBase编号: 325401
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H38N4O2/c1-4-24-26(25(32)18-21(3)31(24)20-23-12-9-13-29(23)5-2)27(33)30-16-14-28(15-17-30)19-22-10-7-6-8-11-22/h6-8,10-11,18,23H,4-5,9,12-17,19-20H2,1-3H3
• InChIKey: CVWCADGGLAMRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyridin-4-one
• 别名: 3-[(4-benzyl-1-piperazinyl)carbonyl]-2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-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): -0.6910217
• LogD (pH = 7.4): 1.9544567
• Log P: 3.2237296
• 摩尔折射率: 137.4048 cm^3
• 极化性: 51.809566 Å^3
• 极化表面积: 47.1 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: 2.51
• LOG S: -1.54
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5