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

• ChemBase编号: 517525
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1C)C1CCN(Cc2c(n3nccc3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1noc(n1)C)n1cccn1
• InChI: InChI=1S/C19H23N5O2/c1-14-21-19(22-26-14)15-6-10-23(11-7-15)13-16-12-17(25-2)4-5-18(16)24-9-3-8-20-24/h3-5,8-9,12,15H,6-7,10-11,13H2,1-2H3
• InChIKey: HUVAOJVYGJHRST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18825465
• LogD (pH = 7.4): 1.6021777
• Log P: 2.4618845
• 摩尔折射率: 100.903 cm^3
• 极化性: 38.151215 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.14
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5