N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 560397
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: C(=O)(N1CC(c2ncon2)CCC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)c1nocn1)Cl
• InChI: InChI=1S/C15H17ClN4O3/c1-22-13-5-4-11(16)7-12(13)18-15(21)20-6-2-3-10(8-20)14-17-9-23-19-14/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,18,21)
• InChIKey: IQMPQTWSDUDQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.701898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5386565
• LogD (pH = 7.4): 2.538636
• Log P: 2.5386567
• 摩尔折射率: 87.5418 cm^3
• 极化性: 32.184902 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.16
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3