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

• ChemBase编号: 573726
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: C(C(=O)N1Cc2c(scc2)CC1)C1N(Cc2c(OCC)cccc2)CCNC1=O
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H27N3O3S/c1-2-28-19-6-4-3-5-16(19)14-24-11-9-23-22(27)18(24)13-21(26)25-10-7-20-17(15-25)8-12-29-20/h3-6,8,12,18H,2,7,9-11,13-15H2,1H3,(H,23,27)
• InChIKey: SBRFAYAVZPQXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethoxyphenyl)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-ethoxyphenyl)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-ethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.976017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4921724
• LogD (pH = 7.4): 2.0660641
• Log P: 2.0815759
• 摩尔折射率: 113.7144 cm^3
• 极化性: 43.840004 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -1.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4