[(1-benzylpiperidin-4-yl)methyl]({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 826951
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C24H29FN4O/c1-28(16-20-10-12-29(13-11-20)17-19-6-3-2-4-7-19)18-24-26-23(27-30-24)15-21-8-5-9-22(25)14-21/h2-9,14,20H,10-13,15-18H2,1H3
• InChIKey: PLZZPCCUMMIKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpiperidin-4-yl)methyl]({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: [(1-benzylpiperidin-4-yl)methyl]({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: 1-(1-benzyl-4-piperidinyl)-N-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52987975
• LogD (pH = 7.4): 2.481271
• Log P: 4.5453796
• 摩尔折射率: 118.9882 cm^3
• 极化性: 44.92686 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.37
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8