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

• ChemBase编号: 861555
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H18ClN3O/c1-12-16(11-21-7-5-13(10-19)6-8-21)20-17(22-12)14-3-2-4-15(18)9-14/h2-4,9,13H,5-8,11H2,1H3
• InChIKey: FSJIJJOCJHOQEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.31
• 极化表面积: 53.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.98

JChem

• 摩尔折射率: 97.2052 cm^3
• 极化性: 33.74091 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4278342
• LogD (pH = 7.4): 2.763322
• Log P: 2.8974416