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

• ChemBase编号: 394822
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(noc1C1CCN(Cc2c(nn(c2)CC=C)C)CC1)c1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-3-11-26-15-19(16(2)23-26)14-25-12-9-18(10-13-25)21-22-20(24-27-21)17-7-5-4-6-8-17/h3-8,15,18H,1,9-14H2,2H3
• InChIKey: LFMSOARBQWDJNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2562239
• LogD (pH = 7.4): 3.0372913
• Log P: 3.781308
• 摩尔折射率: 129.5224 cm^3
• 极化性: 40.927505 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: 2.9
• LOG S: -3.32
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6