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

• ChemBase编号: 584235
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: n1c(noc1CN(CC1CCN(CC(C)C)CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)CC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C20H29ClN4O/c1-15(2)12-25-9-7-16(8-10-25)13-24(3)14-19-22-20(23-26-19)17-5-4-6-18(21)11-17/h4-6,11,15-16H,7-10,12-14H2,1-3H3
• InChIKey: MOFSWSKCJWIODM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2437495
• LogD (pH = 7.4): 1.4056532
• Log P: 4.4978724
• 摩尔折射率: 118.773 cm^3
• 极化性: 42.00005 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: 4.28
• LOG S: -3.01
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6