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

• ChemBase编号: 684434
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnc(o1)C)CN1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nnc(o1)C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C19H22N6O2/c1-13-22-24-18(27-13)12-25-10-2-3-15(11-25)19(26)21-16-6-4-14(5-7-16)17-8-9-20-23-17/h4-9,15H,2-3,10-12H2,1H3,(H,20,23)(H,21,26)
• InChIKey: URZGQJYHNISMMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.10306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99022317
• LogD (pH = 7.4): 0.446561
• Log P: 0.62704396
• 摩尔折射率: 104.5003 cm^3
• 极化性: 39.423832 Å^3
• 极化表面积: 99.94 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: 1.3
• LOG S: -2.97
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5