N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-phenylphenyl)piperidin-4-amine

• ChemBase编号: 415708
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(noc1CNC1CCN(c2ccc(cc2)c2ccccc2)CC1)COC
• Canonical SMILES: COCc1noc(n1)CNC1CCN(CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-27-16-21-24-22(28-25-21)15-23-19-11-13-26(14-12-19)20-9-7-18(8-10-20)17-5-3-2-4-6-17/h2-10,19,23H,11-16H2,1H3
• InChIKey: SJHPSYVMGPUWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-phenylphenyl)piperidin-4-amine
• IUPAC传统名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-phenylphenyl)piperidin-4-amine
• 别名: 1-(4-biphenylyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7784013
• LogD (pH = 7.4): 3.2547045
• Log P: 3.4538593
• 摩尔折射率: 111.4127 cm^3
• 极化性: 43.338654 Å^3
• 极化表面积: 63.42 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: 1
• Log P: 2.71
• LOG S: -3.26
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 7