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

• ChemBase编号: 346603
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1c(noc1CN(CC1CCN(Cc2ccccc2)CC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-26(18-22-24-23(25-28-22)21-10-6-3-7-11-21)16-20-12-14-27(15-13-20)17-19-8-4-2-5-9-19/h2-11,20H,12-18H2,1H3
• InChIKey: NYFKAYWGJWQUGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1234877
• LogD (pH = 7.4): 2.1065428
• Log P: 4.4356313
• 摩尔折射率: 124.8366 cm^3
• 极化性: 44.2385 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: 3.89
• LOG S: -2.79
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7