4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxolan-3-ylmethyl)piperidine

• ChemBase编号: 361822
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: n1c(onc1CC1CCN(CC2COCC2)CC1)C1CC1
• Canonical SMILES: C1OCC(C1)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H25N3O2/c1-2-14(1)16-17-15(18-21-16)9-12-3-6-19(7-4-12)10-13-5-8-20-11-13/h12-14H,1-11H2
• InChIKey: PSMCUPDPNSNHDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7244964
• LogD (pH = 7.4): -0.47553733
• Log P: 1.8121233
• 摩尔折射率: 82.0335 cm^3
• 极化性: 31.10873 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.49
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5