2-cyclopropyl-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 610939
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)C1CC1)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C1CC1)Cc1cccs1)C
• InChI: InChI=1S/C27H31N3O3S/c1-3-33-24-9-5-4-8-22(24)28-12-14-29(15-13-28)27(32)25-23(31)17-19(2)30(26(25)20-10-11-20)18-21-7-6-16-34-21/h4-9,16-17,20H,3,10-15,18H2,1-2H3
• InChIKey: KXFYXUTWQNBRCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.286878
• LogD (pH = 7.4): 4.287095
• Log P: 4.287098
• 摩尔折射率: 138.6955 cm^3
• 极化性: 51.44836 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -5.32
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5