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

• ChemBase编号: 508422
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C(=O)(N1CCC(Cc2nc(no2)C)CC1)Nc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C19H22N6O2/c1-14-21-18(27-23-14)13-15-7-11-24(12-8-15)19(26)22-16-5-2-3-6-17(16)25-10-4-9-20-25/h2-6,9-10,15H,7-8,11-13H2,1H3,(H,22,26)
• InChIKey: NNNIINCTHOFMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.448235
• LogD (pH = 7.4): 2.4482865
• Log P: 2.4482908
• 摩尔折射率: 103.8053 cm^3
• 极化性: 38.306927 Å^3
• 极化表面积: 89.08 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: 1.56
• LOG S: -3.2
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4