1-[(3,5-difluorophenyl)methyl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-amine

• ChemBase编号: 661066
• 分子式: C15H18F2N4O
• 平均质量: 308.3264264
• 单一同位素质量: 308.14486766
• SMILES: c1(oc(nn1)C)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)Nc2nnc(o2)C)cc(c1)F
• InChI: InChI=1S/C15H18F2N4O/c1-10-19-20-15(22-10)18-14-2-4-21(5-3-14)9-11-6-12(16)8-13(17)7-11/h6-8,14H,2-5,9H2,1H3,(H,18,20)
• InChIKey: GJIBEHYYFZZAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-difluorophenyl)methyl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-amine
• IUPAC传统名: 1-[(3,5-difluorophenyl)methyl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-amine
• 别名: 1-(3,5-difluorobenzyl)-N-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.491223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19740868
• LogD (pH = 7.4): 1.1374934
• Log P: 1.2714615
• 摩尔折射率: 81.5879 cm^3
• 极化性: 29.21724 Å^3
• 极化表面积: 54.19 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: 1
• Log P: 1.76
• LOG S: -2.43
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 4