1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 413352
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-13-6-2-1-4-11(13)8-14-19-15(23-20-14)10-21-7-3-5-12(9-21)16(18)22/h1-2,4,6,12H,3,5,7-10H2,(H2,18,22)
• InChIKey: UFZRCNQNBSAGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxamide
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.333557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60895354
• LogD (pH = 7.4): 2.0198948
• Log P: 2.1863368
• 摩尔折射率: 88.745 cm^3
• 极化性: 33.602757 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.61
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5