3-[({1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 368274
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-14-4-5-19(27-14)17-11-18(23-22-17)20(25)24-9-6-16(7-10-24)26-13-15-3-2-8-21-12-15/h2-5,8,11-12,16H,6-7,9-10,13H2,1H3,(H,22,23)
• InChIKey: FOOIMMRXNMGKBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.666895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1958549
• LogD (pH = 7.4): 1.2331628
• Log P: 1.2562938
• 摩尔折射率: 101.7307 cm^3
• 极化性: 39.274303 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.21
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5