4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidine

• ChemBase编号: 477426
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(oc(nn1)C1CC1)N1CCC(Cc2nc(on2)C2CC2)CC1
• Canonical SMILES: C1CN(CCC1Cc1noc(n1)C1CC1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C16H21N5O2/c1-2-11(1)14-17-13(20-23-14)9-10-5-7-21(8-6-10)16-19-18-15(22-16)12-3-4-12/h10-12H,1-9H2
• InChIKey: IEZWWFRCWNETPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3702736
• LogD (pH = 7.4): 2.370274
• Log P: 2.370274
• 摩尔折射率: 86.1771 cm^3
• 极化性: 31.051453 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.41
• LOG S: -4.6
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5