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

• ChemBase编号: 375135
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(on1)CN(CC1CCN(Cc2ccccc2)CC1)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-26(16-20-24-21(25-28-20)19-13-22-9-10-23-19)14-18-7-11-27(12-8-18)15-17-5-3-2-4-6-17/h2-6,9-10,13,18H,7-8,11-12,14-16H2,1H3
• InChIKey: YVGVQDJRWHJHSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1886575
• LogD (pH = 7.4): 0.036814913
• Log P: 2.35521
• 摩尔折射率: 120.1508 cm^3
• 极化性: 42.433704 Å^3
• 极化表面积: 71.18 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: 7
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.29
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 7