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

• ChemBase编号: 579520
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(onc1CC1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1)C1CC1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H23N5O2/c1-2-14(1)19-21-18(23-26-19)11-13-6-9-24(10-7-13)12-15-3-4-17(25-15)16-5-8-20-22-16/h3-5,8,13-14H,1-2,6-7,9-12H2,(H,20,22)
• InChIKey: JQSUMQYYMOBBHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.047438543
• LogD (pH = 7.4): 1.7331747
• Log P: 2.8528025
• 摩尔折射率: 98.7724 cm^3
• 极化性: 37.992233 Å^3
• 极化表面积: 83.98 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.93
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6