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

• ChemBase编号: 424171
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1C)CC1CCN(C(=O)c2ccc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O2/c1-13-21-18(23-26-13)12-14-7-10-24(11-8-14)19(25)16-4-2-15(3-5-16)17-6-9-20-22-17/h2-6,9,14H,7-8,10-12H2,1H3,(H,20,22)
• InChIKey: QTHGDOXCGLYXOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5230982
• LogD (pH = 7.4): 2.5232453
• Log P: 2.5232472
• 摩尔折射率: 99.4339 cm^3
• 极化性: 37.62383 Å^3
• 极化表面积: 87.91 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: 0.65
• LOG S: -2.32
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4