3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 540935
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: CCc1n(Cc2cccs2)c(C)cc(=O)c1C(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C26H31N3O2S/c1-5-22-25(24(30)16-20(4)29(22)17-21-7-6-14-32-21)26(31)28-12-10-27(11-13-28)23-15-18(2)8-9-19(23)3/h6-9,14-16H,5,10-13,17H2,1-4H3
• InChIKey: NHHLYELTBAKCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 3-{[4-(2,5-dimethylphenyl)-1-piperazinyl]carbonyl}-2-ethyl-6-methyl-1-(2-thienylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.205615
• LogD (pH = 7.4): 5.213456
• Log P: 5.2135572
• 摩尔折射率: 134.8967 cm^3
• 极化性: 49.49859 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -6.31
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4