1-(cyclohexylmethyl)-6-oxo-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 596623
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)CC1)CC1CCCCC1)C(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C20H32N4O3/c1-14(2)19-22-17(27-23-19)10-11-21-20(26)16-8-9-18(25)24(13-16)12-15-6-4-3-5-7-15/h14-16H,3-13H2,1-2H3,(H,21,26)
• InChIKey: KVAQAIULWXKFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.335806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5612605
• LogD (pH = 7.4): 2.5612607
• Log P: 2.5612607
• 摩尔折射率: 103.3863 cm^3
• 极化性: 39.505207 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.56
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7