4-(benzyloxy)-1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 696299
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: c1(nc(on1)CN1CCC(CC1)OCc1ccccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)COC1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H29N3O2/c1-4-10-22(11-5-1)21-32-25-16-18-31(19-17-25)20-26-29-28(30-33-26)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25,27H,16-21H2
• InChIKey: ZZPAEVGFNZQRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 4-(benzyloxy)-1-{[3-(diphenylmethyl)-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): 4.233797
• LogD (pH = 7.4): 5.4486055
• Log P: 5.544
• 摩尔折射率: 131.6477 cm^3
• 极化性: 50.364563 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.57
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8