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

• ChemBase编号: 317862
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CCC(Cn3nccc3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H22N6O2/c1-14-22-23-18(27-14)16-3-5-17(6-4-16)21-19(26)24-11-7-15(8-12-24)13-25-10-2-9-20-25/h2-6,9-10,15H,7-8,11-13H2,1H3,(H,21,26)
• InChIKey: QLJSXVRONBEMQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.752139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1522452
• LogD (pH = 7.4): 1.1523772
• Log P: 1.1523808
• 摩尔折射率: 125.1014 cm^3
• 极化性: 38.312664 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: 0.4
• LOG S: -2.21
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4