1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 825052
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nnc(o1)CN1C(CCn2nccc2)CCCC1)C1CC1
• Canonical SMILES: C1CCN(C(C1)CCn1cccn1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H23N5O/c1-2-9-20(12-15-18-19-16(22-15)13-5-6-13)14(4-1)7-11-21-10-3-8-17-21/h3,8,10,13-14H,1-2,4-7,9,11-12H2
• InChIKey: TYQJMEAZWSECDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87340736
• LogD (pH = 7.4): 0.7439216
• Log P: 1.0717835
• 摩尔折射率: 96.3632 cm^3
• 极化性: 32.018074 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.42
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6