2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6,8-dimethoxy-4-methylquinoline

• ChemBase编号: 542819
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c(N2CC(c3c(cn[nH]3)CC)CCC2)cc(c2c1c(cc(c2)OC)OC)C
• Canonical SMILES: COc1cc(OC)cc2c1nc(cc2C)N1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C22H28N4O2/c1-5-15-12-23-25-21(15)16-7-6-8-26(13-16)20-9-14(2)18-10-17(27-3)11-19(28-4)22(18)24-20/h9-12,16H,5-8,13H2,1-4H3,(H,23,25)
• InChIKey: OOPJZKMGNXFCTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6,8-dimethoxy-4-methylquinoline
• IUPAC传统名: 2-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-6,8-dimethoxy-4-methylquinoline
• 别名: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6,8-dimethoxy-4-methylquinoline

理论计算性质

JChem

• Acid pKa: 15.422239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.355108
• LogD (pH = 7.4): 4.4471354
• Log P: 4.448448
• 摩尔折射率: 112.6599 cm^3
• 极化性: 43.28785 Å^3
• 极化表面积: 63.27 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: 3.03
• LOG S: -4.56
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5