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

• ChemBase编号: 367153
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(nc(on1)CN1CCN(CC2CC2)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C1CC1CN1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-3-7-20(8-4-1)23(21-9-5-2-6-10-21)24-25-22(29-26-24)18-28-15-13-27(14-16-28)17-19-11-12-19/h1-10,19,23H,11-18H2
• InChIKey: UTBKQAGNCCQVMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8118074
• LogD (pH = 7.4): 3.602975
• Log P: 4.4847307
• 摩尔折射率: 116.5517 cm^3
• 极化性: 44.556835 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.09
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7