6-methoxy-4-{2-[4-({2H-[1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl}amino)piperidin-1-yl]ethyl}quinoline-3-carbonitrile

• ChemBase编号: 127618
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: COc1ccc2c(c1)c(c(cn2)C#N)CCN1CCC(CC1)NCc1cc2c(cn1)OCS2
• Canonical SMILES: N#Cc1cnc2c(c1CCN1CCC(CC1)NCc1ncc3c(c1)SCO3)cc(cc2)OC
• InChI: InChI=1S/C25H27N5O2S/c1-31-20-2-3-23-22(11-20)21(17(12-26)13-29-23)6-9-30-7-4-18(5-8-30)27-14-19-10-25-24(15-28-19)32-16-33-25/h2-3,10-11,13,15,18,27H,4-9,14,16H2,1H3
• InChIKey: NKXJSCXEAVZSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-{2-[4-({2H-[1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl}amino)piperidin-1-yl]ethyl}quinoline-3-carbonitrile
• IUPAC传统名: 6-methoxy-4-{2-[4-({2H-[1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl}amino)piperidin-1-yl]ethyl}quinoline-3-carbonitrile
• 别名: GSK 299423

登记号

• PubChem SID: 162221936
• PubChem CID: 46835136
• Chemspider ID: 24751852
• 维基百科标题: GSK_299423

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9544433
• LogD (pH = 7.4): 0.6021233
• Log P: 2.2357922
• 摩尔折射率: 129.9487 cm^3
• 极化性: 51.813847 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true