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

• ChemBase编号: 794788
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C28H40N4O2/c1-6-24-27(26(33)18-22(5)32(24)19-23-9-8-12-29(23)7-2)28(34)31-15-13-30(14-16-31)25-11-10-20(3)17-21(25)4/h10-11,17-18,23H,6-9,12-16,19H2,1-5H3
• InChIKey: MBNBJCSDLUZFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyridin-4-one
• 别名: 3-{[4-(2,4-dimethylphenyl)-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): 1.4448837
• LogD (pH = 7.4): 3.18986
• Log P: 4.4172196
• 摩尔折射率: 143.3731 cm^3
• 极化性: 53.107903 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.19
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4