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

• ChemBase编号: 639993
• 分子式: C17H22F2N4O
• 平均质量: 336.3795864
• 单一同位素质量: 336.17616778
• SMILES: c1(oc(nn1)CCC)NC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: CCCc1nnc(o1)NC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N4O/c1-2-3-16-21-22-17(24-16)20-13-6-8-23(9-7-13)11-12-4-5-14(18)15(19)10-12/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,20,22)
• InChIKey: LUQVJBLLWHNLRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.404418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92199606
• LogD (pH = 7.4): 2.2753053
• Log P: 2.4165661
• 摩尔折射率: 90.8158 cm^3
• 极化性: 32.863503 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.94
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6