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

• ChemBase编号: 666075
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(onc1CCOC)C1CN(Cc2oc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H23N5O3/c1-24-10-7-17-20-18(26-22-17)13-3-2-9-23(11-13)12-14-4-5-16(25-14)15-6-8-19-21-15/h4-6,8,13H,2-3,7,9-12H2,1H3,(H,19,21)
• InChIKey: NPXFBRIZMIHVRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8489709
• LogD (pH = 7.4): 0.93138987
• Log P: 2.053247
• 摩尔折射率: 97.7969 cm^3
• 极化性: 37.58475 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.83
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7