1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 487708
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)c2c(OCC(=C)C)cccc2)CCC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)13-26-18-10-6-5-9-17(18)21(25)24-11-7-8-16(12-24)20-22-19(15(3)4)23-27-20/h5-6,9-10,15-16H,1,7-8,11-13H2,2-4H3
• InChIKey: CZBYHRFAZQIPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine
• 别名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine

理论计算性质

JChem

• 极化性: 39.596973 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0815535
• LogD (pH = 7.4): 4.0815535
• Log P: 4.0815535
• 摩尔折射率: 105.3625 cm^3

Provided by Chembridge

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.52