[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine

• ChemBase编号: 466585
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1c(onc1Cc1ccccc1)CN(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(CC1(CCCCC1)N1CCCCC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H34N4O/c1-26(18-22-24-21(25-28-22)17-20-11-5-2-6-12-20)19-23(13-7-3-8-14-23)27-15-9-4-10-16-27/h2,5-6,11-12H,3-4,7-10,13-19H2,1H3
• InChIKey: WPUMNODJYXVRLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8977391
• LogD (pH = 7.4): 1.8968318
• Log P: 4.507959
• 摩尔折射率: 114.955 cm^3
• 极化性: 44.172604 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: 4.74
• LOG S: -3.12
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7