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

• ChemBase编号: 454309
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C26H34N4O3/c1-29(17-21-11-13-30(14-12-21)18-20-7-5-4-6-8-20)19-26-27-25(28-33-26)16-22-9-10-23(31-2)24(15-22)32-3/h4-10,15,21H,11-14,16-19H2,1-3H3
• InChIKey: YFRDINVOUNKJNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0690458
• LogD (pH = 7.4): 1.9421214
• Log P: 4.006241
• 摩尔折射率: 131.6982 cm^3
• 极化性: 50.313858 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.65
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 8