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

• ChemBase编号: 503564
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-21-26(20-30-18-14-25(15-19-30)28(32)31-16-6-3-7-17-31)29-27(33-21)24-12-10-23(11-13-24)22-8-4-2-5-9-22/h2,4-5,8-13,25H,3,6-7,14-20H2,1H3
• InChIKey: NCOMHHSPQBBVQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1751692
• LogD (pH = 7.4): 3.8854373
• Log P: 4.373449
• 摩尔折射率: 142.3149 cm^3
• 极化性: 52.724426 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.27
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5