2-(1H-pyrazol-4-yl)-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]quinoline

• ChemBase编号: 634843
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: c1(C(=O)N2CCC(CC2)Oc2cnccc2)cc(nc2c1cccc2)c1c[nH]nc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1c[nH]nc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H21N5O2/c29-23(28-10-7-17(8-11-28)30-18-4-3-9-24-15-18)20-12-22(16-13-25-26-14-16)27-21-6-2-1-5-19(20)21/h1-6,9,12-15,17H,7-8,10-11H2,(H,25,26)
• InChIKey: FODCJYPGPZHYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-4-yl)-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2-(1H-pyrazol-4-yl)-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]quinoline
• 别名: 2-(1H-pyrazol-4-yl)-4-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• Acid pKa: 12.243723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1323638
• LogD (pH = 7.4): 2.1997364
• Log P: 2.2006915
• 摩尔折射率: 113.13 cm^3
• 极化性: 45.416603 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.99
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4