1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 591036
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H22FN5O/c1-13-22-18(24-26-13)10-14-6-8-25(9-7-14)12-16-11-21-23-19(16)15-2-4-17(20)5-3-15/h2-5,11,14H,6-10,12H2,1H3,(H,21,23)
• InChIKey: JSZKOUWNECYJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.5013895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35163304
• LogD (pH = 7.4): 2.114933
• Log P: 3.3533525
• 摩尔折射率: 99.3212 cm^3
• 极化性: 37.807495 Å^3
• 极化表面积: 70.84 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: 2.01
• LOG S: -2.49
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5