4-{[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}pyridine

• ChemBase编号: 749796
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccncc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C17H22N4O2/c1-2-3-13-12-16(20-19-13)17(22)21-10-6-15(7-11-21)23-14-4-8-18-9-5-14/h4-5,8-9,12,15H,2-3,6-7,10-11H2,1H3,(H,19,20)
• InChIKey: UOEHQYBRYWQWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}pyridine
• IUPAC传统名: 4-{[1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}pyridine
• 别名: 4-({1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)pyridine

理论计算性质

JChem

• Acid pKa: 9.769193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48607695
• LogD (pH = 7.4): 1.1617538
• Log P: 1.2064369
• 摩尔折射率: 88.1414 cm^3
• 极化性: 33.28368 Å^3
• 极化表面积: 71.11 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: 0.91
• LOG S: -2.27
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5