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

• ChemBase编号: 571260
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1[nH]c(cc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-23-11-9-14(10-12-23)13-18-21-19(24-22-18)17-8-7-16(20-17)15-5-3-2-4-6-15/h2-8,14,20H,9-13H2,1H3
• InChIKey: HMIYWKREDOPNSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.970929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23290138
• LogD (pH = 7.4): 1.94098
• Log P: 3.4047837
• 摩尔折射率: 106.3515 cm^3
• 极化性: 38.009815 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.01
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4