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

• ChemBase编号: 436731
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(oc(nn1)C1CCC1)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C18H20ClN3O2/c19-15-8-2-6-13(10-15)16(23)14-7-3-9-22(11-14)18-21-20-17(24-18)12-4-1-5-12/h2,6,8,10,12,14H,1,3-5,7,9,11H2
• InChIKey: SYLVJJGGZOUAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidine
• 别名: (3-chlorophenyl)[1-(5-cyclobutyl-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): 3.6817105
• LogD (pH = 7.4): 3.681711
• Log P: 3.681711
• 摩尔折射率: 94.1762 cm^3
• 极化性: 35.007442 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4