2-(1H-pyrazol-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine

• ChemBase编号: 495238
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1n[nH]cc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H19N5O2/c25-19(14-3-4-17(21-12-14)18-5-9-22-23-18)24-10-6-15(7-11-24)26-16-2-1-8-20-13-16/h1-5,8-9,12-13,15H,6-7,10-11H2,(H,22,23)
• InChIKey: UDZQQTDAOUPROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(1H-pyrazol-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• 别名: 2-(1H-pyrazol-3-yl)-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridine

理论计算性质

JChem

• Acid pKa: 13.91702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.142954
• LogD (pH = 7.4): 1.2102666
• Log P: 1.2112147
• 摩尔折射率: 96.6798 cm^3
• 极化性: 37.88186 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: 0.44
• LOG S: -2.12
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4