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

• ChemBase编号: 602864
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(noc1C)C1CN(Cc2c(cc(n3nccc3)cc2)C)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H23N5O/c1-14-11-18(24-10-4-8-20-24)7-6-16(14)12-23-9-3-5-17(13-23)19-21-15(2)25-22-19/h4,6-8,10-11,17H,3,5,9,12-13H2,1-2H3
• InChIKey: CHDDFMXUCDERLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.396244 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29270038
• LogD (pH = 7.4): 2.0539312
• Log P: 3.3037152
• 摩尔折射率: 99.327 cm^3

Provided by Chembridge

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.57