4-[1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 555101
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c1(oc(nn1)C1CC1)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C14H22N4OS/c1-2-11(1)13-15-16-14(19-13)18-5-3-12(4-6-18)17-7-9-20-10-8-17/h11-12H,1-10H2
• InChIKey: OWLPCHYQHJPYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]thiomorpholine
• 别名: 4-[1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6890478
• LogD (pH = 7.4): 0.08212548
• Log P: 1.0378052
• 摩尔折射率: 83.5366 cm^3
• 极化性: 31.015438 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -2.07
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3