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

• ChemBase编号: 631455
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(onc1CNC1CCN(CC1)CC(C)C)C1CCCC1
• Canonical SMILES: CC(CN1CCC(CC1)NCc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H30N4O/c1-13(2)12-21-9-7-15(8-10-21)18-11-16-19-17(22-20-16)14-5-3-4-6-14/h13-15,18H,3-12H2,1-2H3
• InChIKey: GQYFUCHRTHLNFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99138623
• LogD (pH = 7.4): 0.3040198
• Log P: 2.8097796
• 摩尔折射率: 89.67 cm^3
• 极化性: 34.572735 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.78
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6