N-(4-fluorophenyl)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-amine

• ChemBase编号: 474841
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)nonc1C
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C15H17FN4O2/c1-10-14(19-22-18-10)15(21)20-8-2-3-13(9-20)17-12-6-4-11(16)5-7-12/h4-7,13,17H,2-3,8-9H2,1H3
• InChIKey: BGOLSBOWVMTGJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2012484
• LogD (pH = 7.4): 1.2592769
• Log P: 1.2600695
• 摩尔折射率: 81.2303 cm^3
• 极化性: 29.040712 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.71
• LOG S: -3.97
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3