N-ethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 777116
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(noc1c1ccccc1)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)c1noc(n1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-2-25(15-17-10-12-22-13-11-17)19-9-6-14-26(16-19)21-23-20(27-24-21)18-7-4-3-5-8-18/h3-5,7-8,10-13,19H,2,6,9,14-16H2,1H3
• InChIKey: KMVKJOZLCATPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.7351693
• LogD (pH = 7.4): 2.4188702
• Log P: 3.8106894
• 摩尔折射率: 118.5849 cm^3
• 极化性: 41.075283 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.73
• LOG S: -1.87
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5