1-cyclopentanecarbonyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 530057
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: n1c(noc1C1CCN(C(=O)C2CCCC2)CC1)C1COCC1
• Canonical SMILES: O=C(C1CCCC1)N1CCC(CC1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C17H25N3O3/c21-17(13-3-1-2-4-13)20-8-5-12(6-9-20)16-18-15(19-23-16)14-7-10-22-11-14/h12-14H,1-11H2
• InChIKey: SMVKBJMEUUMTCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8365291
• LogD (pH = 7.4): 1.8365299
• Log P: 1.83653
• 摩尔折射率: 86.3336 cm^3
• 极化性: 32.74855 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3