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

• ChemBase编号: 823893
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1c(onc1COc1ccccc1)CN(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1onc(n1)COc1ccccc1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H30N4O2/c1-27(16-21-12-14-28(15-13-21)17-20-8-4-2-5-9-20)18-24-25-23(26-30-24)19-29-22-10-6-3-7-11-22/h2-11,21H,12-19H2,1H3
• InChIKey: VPNFAPNWUVUYAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9439225
• LogD (pH = 7.4): 2.0357032
• Log P: 4.080431
• 摩尔折射率: 120.012 cm^3
• 极化性: 46.03957 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.57
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 9