N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 827462
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: n1c(onc1CC)C(NC1CCN(c2ncc(C(F)(F)F)cc2)CC1)C
• Canonical SMILES: CCc1noc(n1)C(NC1CCN(CC1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C17H22F3N5O/c1-3-14-23-16(26-24-14)11(2)22-13-6-8-25(9-7-13)15-5-4-12(10-21-15)17(18,19)20/h4-5,10-11,13,22H,3,6-9H2,1-2H3
• InChIKey: PZZQVNBNXFSZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4975684
• LogD (pH = 7.4): 3.2220395
• Log P: 3.4708724
• 摩尔折射率: 93.0742 cm^3
• 极化性: 33.71945 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.37
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6