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

• ChemBase编号: 490210
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(noc1c1ccccc1)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H21N5O/c1-2-5-16(6-3-1)17-20-18(21-24-17)22-12-7-15(8-13-22)9-14-23-11-4-10-19-23/h1-6,10-11,15H,7-9,12-14H2
• InChIKey: ZIGMTGMHHUIPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-(5-phenyl-1,2,4-oxadiazol-3-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): 3.5276926
• LogD (pH = 7.4): 3.5278282
• Log P: 3.52783
• 摩尔折射率: 116.0707 cm^3
• 极化性: 35.331295 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: 2.42
• LOG S: -3.62
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5