1-{1-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl}piperidine

• ChemBase编号: 837428
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1c(C2(N3CCCCC3)CCCCC2)onc1C1COCC1
• Canonical SMILES: C1CCC(CC1)(N1CCCCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H27N3O2/c1-3-8-17(9-4-1,20-10-5-2-6-11-20)16-18-15(19-22-16)14-7-12-21-13-14/h14H,1-13H2
• InChIKey: GCAVDRRVZVMIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl}piperidine
• IUPAC传统名: 1-{1-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl}piperidine
• 别名: 1-{1-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl}piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.41

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31842035
• LogD (pH = 7.4): 2.1084168
• Log P: 2.958929
• 摩尔折射率: 86.3599 cm^3
• 极化性: 33.020428 Å^3
• 极化表面积: 51.39 Å^2