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

• ChemBase编号: 456815
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(oc(n1)CN1C(CCn2nccc2)CCCC1)c1ccccc1
• Canonical SMILES: C1CCN(C(C1)CCn1cccn1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-2-7-16(8-3-1)19-22-21-18(25-19)15-23-12-5-4-9-17(23)10-14-24-13-6-11-20-24/h1-3,6-8,11,13,17H,4-5,9-10,12,14-15H2
• InChIKey: IYWMASQTTIJIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(5-phenyl-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): -0.2836811
• LogD (pH = 7.4): 1.4816788
• Log P: 2.193693
• 摩尔折射率: 119.6249 cm^3
• 极化性: 37.56689 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: 2.01
• LOG S: -2.37
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6