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

• ChemBase编号: 448671
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1c(noc1CN(CC1CCN(Cc2ccccc2)CC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-27(16-20-12-14-28(15-13-20)17-19-6-4-3-5-7-19)18-23-25-24(26-30-23)21-8-10-22(29-2)11-9-21/h3-11,20H,12-18H2,1-2H3
• InChIKey: BWNOVXXUHGDEFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.319909
• LogD (pH = 7.4): 1.9102205
• Log P: 4.2395473
• 摩尔折射率: 131.2998 cm^3
• 极化性: 46.73317 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.57
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7