N,N,8-trimethyl-2-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 413893
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2nc3c(c(C(=O)N(C)C)c2)cccc3C)cn(nc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1ncc(c1)c1cc(C(=O)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H27N5O/c1-15-6-5-7-18-19(22(28)25(2)3)12-20(24-21(15)18)16-13-23-27(14-16)17-8-10-26(4)11-9-17/h5-7,12-14,17H,8-11H2,1-4H3
• InChIKey: FEGYNZFNOHEHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,8-trimethyl-2-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,8-trimethyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N,N,8-trimethyl-2-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78650844
• LogD (pH = 7.4): 0.79188365
• Log P: 2.430056
• 摩尔折射率: 123.011 cm^3
• 极化性: 44.80798 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3