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

• ChemBase编号: 745305
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: c1(oc(nn1)CCC)N1CCC(CC1)OCCN(C)C
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)OCCN(C)C
• InChI: InChI=1S/C14H26N4O2/c1-4-5-13-15-16-14(20-13)18-8-6-12(7-9-18)19-11-10-17(2)3/h12H,4-11H2,1-3H3
• InChIKey: KPJJXSUSRIIKGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1340482
• LogD (pH = 7.4): -0.48401427
• Log P: 0.99497926
• 摩尔折射率: 81.0487 cm^3
• 极化性: 30.105913 Å^3
• 极化表面积: 54.63 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: -0.11
• LOG S: -0.16
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7