4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperazin-2-one

• ChemBase编号: 375243
• 分子式: C21H24FN3O3S
• 平均质量: 417.4969632
• 单一同位素质量: 417.15224086
• SMILES: C(C(=O)N1Cc2c(scc2)CC1)C1N(Cc2c(cc(cc2)OC)F)CCNC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C21H24FN3O3S/c1-28-16-3-2-14(17(22)10-16)12-24-8-6-23-21(27)18(24)11-20(26)25-7-4-19-15(13-25)5-9-29-19/h2-3,5,9-10,18H,4,6-8,11-13H2,1H3,(H,23,27)
• InChIKey: DEHQIYRUBZQSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-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-(2-fluoro-4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.168046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6373444
• LogD (pH = 7.4): 1.8636594
• Log P: 1.8674699
• 摩尔折射率: 109.1822 cm^3
• 极化性: 41.713276 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4