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

• ChemBase编号: 321491
• 分子式: C24H26ClN3O2S
• 平均质量: 456.00014
• 单一同位素质量: 455.14342577
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H26ClN3O2S/c1-3-21-23(22(29)14-17(2)28(21)16-20-8-5-13-31-20)24(30)27-11-9-26(10-12-27)19-7-4-6-18(25)15-19/h4-8,13-15H,3,9-12,16H2,1-2H3
• InChIKey: JATQWZLXJHAEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 3-{[4-(3-chlorophenyl)-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): 4.7907085
• LogD (pH = 7.4): 4.790758
• Log P: 4.790759
• 摩尔折射率: 129.6191 cm^3
• 极化性: 47.847706 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: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -5.86
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4