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

• ChemBase编号: 596570
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(noc1C(C)C)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1noc(n1)C(C)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)18-20-19(21-26-18)22-9-5-6-14(11-22)17(23)13-7-8-15(24-3)16(10-13)25-4/h7-8,10,12,14H,5-6,9,11H2,1-4H3
• InChIKey: DJIKWPOGSHXYOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.293428
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4726014
• LogD (pH = 7.4): 3.4726028
• Log P: 3.4726028
• 摩尔折射率: 99.6622 cm^3
• 极化性: 37.059555 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.77
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6