1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 520129
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(noc1C(C)C)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)c1noc(n1)C(C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)19-21-20(22-26-19)23-10-6-8-16(12-23)18(24)15-7-5-9-17(11-15)25-14(3)4/h5,7,9,11,13-14,16H,6,8,10,12H2,1-4H3
• InChIKey: UPUIYXKGUXMUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: (3-isopropoxyphenyl)[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.10006
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4036555
• LogD (pH = 7.4): 4.403657
• Log P: 4.403657
• 摩尔折射率: 102.3664 cm^3
• 极化性: 38.193165 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.52
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6