3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

• ChemBase编号: 379204
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2c3c(ccc2)CCCC3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-14(2)19-23-20(27-24-19)16-9-6-12-25(13-16)21(26)22-18-11-5-8-15-7-3-4-10-17(15)18/h5,8,11,14,16H,3-4,6-7,9-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: RSMGTDHYFRCMFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• 别名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Log P: 4.9637084
• 摩尔折射率: 107.3981 cm^3
• 极化性: 39.61792 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.513589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9637084
• LogD (pH = 7.4): 4.963708

Provided by Chembridge

• Log P: 3.56
• LOG S: -4.93
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1