3-(3-chlorobenzoyl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine

• ChemBase编号: 476173
• 分子式: C15H16ClN3O2
• 平均质量: 305.75944
• 单一同位素质量: 305.09310445
• SMILES: c1(oc(nn1)C)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)c1nnc(o1)C
• InChI: InChI=1S/C15H16ClN3O2/c1-10-17-18-15(21-10)19-7-3-5-12(9-19)14(20)11-4-2-6-13(16)8-11/h2,4,6,8,12H,3,5,7,9H2,1H3
• InChIKey: HVHNASNGPPPIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine
• 别名: (3-chlorophenyl)[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.092207
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4573455
• LogD (pH = 7.4): 2.457346
• Log P: 2.457346
• 摩尔折射率: 82.176 cm^3
• 极化性: 30.228746 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.21
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3