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

• ChemBase编号: 576393
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: C(C(=O)N1Cc2c(scc2)CC1)C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C23H29N3O3S/c1-15-16(2)20(29-3)5-4-17(15)13-25-10-8-24-23(28)19(25)12-22(27)26-9-6-21-18(14-26)7-11-30-21/h4-5,7,11,19H,6,8-10,12-14H2,1-3H3,(H,24,28)
• InChIKey: FPVQWOLCNSRRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,3-dimethylphenyl)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-2,3-dimethylphenyl)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-2,3-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.94497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.686497
• LogD (pH = 7.4): 2.6969428
• Log P: 2.7516108
• 摩尔折射率: 119.0482 cm^3
• 极化性: 45.527092 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: 3.29
• LOG S: -2.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4