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

• ChemBase编号: 534366
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: n1c(onc1CCC(C)C)CN(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CC(CCc1noc(n1)CN(CC1CCN(CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C22H34N4O/c1-18(2)9-10-21-23-22(27-24-21)17-25(3)15-20-11-13-26(14-12-20)16-19-7-5-4-6-8-19/h4-8,18,20H,9-17H2,1-3H3
• InChIKey: MTRLGKUTELNIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpiperidin-4-yl)methyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(1-benzylpiperidin-4-yl)methyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(1-benzyl-4-piperidinyl)-N-methyl-N-{[3-(3-methylbutyl)-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): -0.693535
• LogD (pH = 7.4): 2.3224018
• Log P: 4.389671
• 摩尔折射率: 112.4274 cm^3
• 极化性: 43.06225 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.92
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8