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

• ChemBase编号: 338246
• 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(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H27N3O3S/c1-15-11-16(3-4-19(15)28-2)13-24-9-7-23-22(27)18(24)12-21(26)25-8-5-20-17(14-25)6-10-29-20/h3-4,6,10-11,18H,5,7-9,12-14H2,1-2H3,(H,23,27)
• InChIKey: VSXGIXNZOSGOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3-methylphenyl)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-[(4-methoxy-3-methylphenyl)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-(4-methoxy-3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.881766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3955079
• LogD (pH = 7.4): 2.2066967
• Log P: 2.2381895
• 摩尔折射率: 114.007 cm^3
• 极化性: 43.765015 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: 2.89
• LOG S: -2.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4