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

• ChemBase编号: 634410
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: C(C(=O)N1Cc2c(scc2)CC1)C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)ccs2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H27N3O2S/c30-25(29-13-10-24-22(18-29)11-15-32-24)16-23-26(31)27-12-14-28(23)17-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-9,11,15,23H,10,12-14,16-18H2,(H,27,31)
• InChIKey: JOKISLAARNXFHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.095265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.380258
• LogD (pH = 7.4): 3.463077
• Log P: 3.5296645
• 摩尔折射率: 127.6388 cm^3
• 极化性: 50.42031 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -3.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5