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

• ChemBase编号: 605261
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c1(CC(=O)N2CC(C(=O)Nc3ccc(c4[nH]ncc4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1nonc1C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H22N6O3/c1-13-18(25-29-24-13)11-19(27)26-10-2-3-15(12-26)20(28)22-16-6-4-14(5-7-16)17-8-9-21-23-17/h4-9,15H,2-3,10-12H2,1H3,(H,21,23)(H,22,28)
• InChIKey: GDUFWTMRBPFYHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.103041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8920314
• LogD (pH = 7.4): 0.8921894
• Log P: 0.8921999
• 摩尔折射率: 108.7776 cm^3
• 极化性: 40.973175 Å^3
• 极化表面积: 117.01 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.04
• 极化表面积: 117.01 Å^2
• 可自由旋转的化学键: 5