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

• ChemBase编号: 393026
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1C)CC1CCN(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C19H22N6O2/c1-13-21-18(27-24-13)11-14-6-9-25(10-7-14)19(26)22-16-4-2-3-15(12-16)17-5-8-20-23-17/h2-5,8,12,14H,6-7,9-11H2,1H3,(H,20,23)(H,22,26)
• InChIKey: WJSLNPZXXCDDJY-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-[3-(1H-pyrazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.915159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2935522
• LogD (pH = 7.4): 2.293695
• Log P: 2.2937098
• 摩尔折射率: 104.1447 cm^3
• 极化性: 38.961067 Å^3
• 极化表面积: 99.94 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: 2
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4