4-(3-methylbut-2-en-1-yl)-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperazin-2-one

• ChemBase编号: 569646
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C(C(=O)N1Cc2c(scc2)CC1)C1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N1CCc2c(C1)ccs2)C
• InChI: InChI=1S/C18H25N3O2S/c1-13(2)3-7-20-9-6-19-18(23)15(20)11-17(22)21-8-4-16-14(12-21)5-10-24-16/h3,5,10,15H,4,6-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: QVAWLHXVQIUBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylbut-2-en-1-yl)-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-(3-methylbut-2-en-1-yl)-3-(2-oxo-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperazin-2-one
• 别名: 3-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]-4-(3-methyl-2-buten-1-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.1838455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5247655
• LogD (pH = 7.4): 1.4730958
• Log P: 1.5192122
• 摩尔折射率: 97.0082 cm^3
• 极化性: 37.01267 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4