1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 383888
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: c1(nc(c(o1)C)CN1CC(C#N)CCC1)c1c(Cl)cccc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C17H18ClN3O/c1-12-16(11-21-8-4-5-13(9-19)10-21)20-17(22-12)14-6-2-3-7-15(14)18/h2-3,6-7,13H,4-5,8,10-11H2,1H3
• InChIKey: NDIBCLPQAIUATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6699035
• LogD (pH = 7.4): 3.0456617
• Log P: 3.053349
• 摩尔折射率: 97.0512 cm^3
• 极化性: 33.758583 Å^3
• 极化表面积: 53.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.85
• 极化表面积: 53.06 Å^2
• 可自由旋转的化学键: 3