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

• ChemBase编号: 427952
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(oc(nn1)C1CCC1)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: C1CC(C1)c1nnc(o1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C16H23N5O/c1-3-14(4-1)15-18-19-16(22-15)20-10-5-13(6-11-20)7-12-21-9-2-8-17-21/h2,8-9,13-14H,1,3-7,10-12H2
• InChIKey: UYXOHDAPCTXJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-[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): 2.1592307
• LogD (pH = 7.4): 2.1593654
• Log P: 2.1593673
• 摩尔折射率: 97.2468 cm^3
• 极化性: 31.64097 Å^3
• 极化表面积: 59.98 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -4.48
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5