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

• ChemBase编号: 754486
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nnc(o1)CC)CN1CCC(C(=O)Nc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: CCc1nnc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-2-18-23-24-19(28-18)14-25-12-8-15(9-13-25)20(27)22-16-4-6-17(7-5-16)26-11-3-10-21-26/h3-7,10-11,15H,2,8-9,12-14H2,1H3,(H,22,27)
• InChIKey: CDJDWJIXZRGPLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.009263867
• LogD (pH = 7.4): 1.2713114
• Log P: 1.3860804
• 摩尔折射率: 108.9418 cm^3
• 极化性: 40.600147 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.51
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6