dimethyl({1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethyl})amine

• ChemBase编号: 835208
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(onc1c1ccccc1)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CC(C1CCN(CC1)c1onc(n1)c1ccccc1)N(C)C
• InChI: InChI=1S/C17H24N4O/c1-13(20(2)3)14-9-11-21(12-10-14)17-18-16(19-22-17)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: UIRSFUZJAIJTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethyl})amine
• IUPAC传统名: dimethyl({1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethyl})amine
• 别名: N,N-dimethyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3016025
• LogD (pH = 7.4): 1.1067449
• Log P: 3.9121406
• 摩尔折射率: 100.675 cm^3
• 极化性: 34.22117 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.49
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4