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

• ChemBase编号: 325441
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(nc(on1)CN1CCC(C(=O)OC)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-28-23(27)19-12-14-26(15-13-19)16-20-24-22(25-29-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19,21H,12-16H2,1H3
• InChIKey: WDRCROPVLKLOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2811444
• LogD (pH = 7.4): 4.022082
• Log P: 4.047815
• 摩尔折射率: 111.7106 cm^3
• 极化性: 42.66855 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.23
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6