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

• ChemBase编号: 529168
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: o1c(nnc1NC1CN(Cc2ccc(F)cc2)CCC1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H21FN4O/c18-14-7-3-12(4-8-14)10-22-9-1-2-15(11-22)19-17-21-20-16(23-17)13-5-6-13/h3-4,7-8,13,15H,1-2,5-6,9-11H2,(H,19,21)
• InChIKey: OTNMBRHTEVYQKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.77041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.412777
• LogD (pH = 7.4): 2.0243778
• Log P: 2.3659587
• 摩尔折射率: 88.5499 cm^3
• 极化性: 32.416874 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.0
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5