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

• ChemBase编号: 831293
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(noc1CN1CC(c2n(ccn2)C)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H23N5O/c1-14-5-7-15(8-6-14)18-21-17(25-22-18)13-24-10-3-4-16(12-24)19-20-9-11-23(19)2/h5-9,11,16H,3-4,10,12-13H2,1-2H3
• InChIKey: SEPCPKDJZLEYAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4869482
• LogD (pH = 7.4): 2.8091648
• Log P: 3.3987985
• 摩尔折射率: 108.9305 cm^3
• 极化性: 37.41302 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.5
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4