3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 438403
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H29N3O2S/c1-3-22-24(23(29)16-19(2)28(22)18-21-10-7-15-31-21)25(30)27-13-11-26(12-14-27)17-20-8-5-4-6-9-20/h4-10,15-16H,3,11-14,17-18H2,1-2H3
• InChIKey: GQQGWWUNGOYSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 3-[(4-benzyl-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): 3.0626225
• LogD (pH = 7.4): 3.9779613
• Log P: 4.020067
• 摩尔折射率: 128.9284 cm^3
• 极化性: 48.1957 Å^3
• 极化表面积: 43.86 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: 2.56
• LOG S: -3.67
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5