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

• ChemBase编号: 425370
• 分子式: C23H27ClN4O
• 平均质量: 410.93968
• 单一同位素质量: 410.18733918
• SMILES: n1c(noc1CN(CC1CCN(Cc2ccccc2)CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H27ClN4O/c1-27(17-22-25-23(26-29-22)20-8-5-9-21(24)14-20)15-19-10-12-28(13-11-19)16-18-6-3-2-4-7-18/h2-9,14,19H,10-13,15-17H2,1H3
• InChIKey: YARXYHXAONRMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpiperidin-4-yl)methyl]({[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: [(1-benzylpiperidin-4-yl)methyl]({[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: 1-(1-benzyl-4-piperidinyl)-N-{[3-(3-chlorophenyl)-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): -0.55902
• LogD (pH = 7.4): 2.6709282
• Log P: 4.9998193
• 摩尔折射率: 129.6414 cm^3
• 极化性: 46.07294 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: 4.61
• LOG S: -3.57
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7