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

• ChemBase编号: 699384
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nccn1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H28N4O2/c1-19-23(18-30-15-7-6-13-24(30)25-27-14-16-29(25)2)28-26(31-19)20-9-8-12-22(17-20)32-21-10-4-3-5-11-21/h3-5,8-12,14,16-17,24H,6-7,13,15,18H2,1-2H3
• InChIKey: LHSVEIZNSRIBEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6172454
• LogD (pH = 7.4): 4.577882
• Log P: 4.627793
• 摩尔折射率: 134.9584 cm^3
• 极化性: 48.699657 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.37
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6