N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-5-cyclopropyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 550292
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: o1c(nnc1NCCC1CCN(CC1)C1CCCC1)C1CC1
• Canonical SMILES: C1CCC(C1)N1CCC(CC1)CCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H28N4O/c1-2-4-15(3-1)21-11-8-13(9-12-21)7-10-18-17-20-19-16(22-17)14-5-6-14/h13-15H,1-12H2,(H,18,20)
• InChIKey: SJBNUIJREDFTDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.116843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2589773
• LogD (pH = 7.4): -0.61810327
• Log P: 2.1052418
• 摩尔折射率: 89.8509 cm^3
• 极化性: 33.462532 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: 2.12
• LOG S: -3.64
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6