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

• ChemBase编号: 576496
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(onc1CC1CCN(CC1)C)C(Cn1nccc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(Cn1cccn1)C
• InChI: InChI=1S/C15H23N5O/c1-12(11-20-7-3-6-16-20)15-17-14(18-21-15)10-13-4-8-19(2)9-5-13/h3,6-7,12-13H,4-5,8-11H2,1-2H3
• InChIKey: MWHHVMJOGBEJBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2916327
• LogD (pH = 7.4): 0.41506535
• Log P: 1.8837258
• 摩尔折射率: 93.7168 cm^3
• 极化性: 30.826992 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.36
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5