1-[4-chloro-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 78732
• 分子式: C18H22ClN5
• 平均质量: 343.85378
• 单一同位素质量: 343.15637341
• SMILES: n1c(nc(nc1N1CCC(CC1)C)Cl)N1c2c(cccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)c1nc(Cl)nc(n1)N1CCCc2c1cccc2
• InChI: InChI=1S/C18H22ClN5/c1-13-8-11-23(12-9-13)17-20-16(19)21-18(22-17)24-10-4-6-14-5-2-3-7-15(14)24/h2-3,5,7,13H,4,6,8-12H2,1H3
• InChIKey: SRQDBMMMRAGPEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 1-[4-chloro-6-(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]-3,4-dihydro-2H-quinoline
• 别名: 1-[4-chloro-6-(4-methylpiperidino)-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroquinoline

登记号

• MDL号: MFCD00115632
• PubChem SID: 162043495
• PubChem CID: 2774192

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.515322
• LogD (pH = 7.4): 5.515342
• Log P: 5.5153427
• 摩尔折射率: 100.3249 cm^3
• 极化性: 36.56219 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false