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

• ChemBase编号: 731713
• 分子式: C28H33N3O2S
• 平均质量: 475.64552
• 单一同位素质量: 475.22934831
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCc1n(Cc2cccs2)c(C)cc(=O)c1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H33N3O2S/c1-3-25-27(26(32)17-20(2)31(25)19-24-9-6-16-34-24)28(33)30-14-12-29(13-15-30)23-11-10-21-7-4-5-8-22(21)18-23/h4-9,16-17,23H,3,10-15,18-19H2,1-2H3
• InChIKey: LIXOUNPRKXWDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 2-ethyl-6-methyl-3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-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): 3.2270727
• LogD (pH = 7.4): 4.669361
• Log P: 4.8529525
• 摩尔折射率: 141.2642 cm^3
• 极化性: 52.83928 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -5.05
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4