1-{2-[({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]ethyl}piperidin-3-ol

• ChemBase编号: 400745
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: n1c(noc1CNCCN1CC(O)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC1CCCN(C1)CCNCc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2/c18-17(19,20)13-5-3-12(4-6-13)16-22-15(26-23-16)10-21-7-9-24-8-1-2-14(25)11-24/h3-6,14,21,25H,1-2,7-11H2
• InChIKey: WAIXGJNEBNXHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]ethyl}piperidin-3-ol
• IUPAC传统名: 1-{2-[({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]ethyl}piperidin-3-ol
• 别名: 1-{2-[({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]ethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.886422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1546464
• LogD (pH = 7.4): 1.9009001
• Log P: 2.4624171
• 摩尔折射率: 102.1565 cm^3
• 极化性: 34.48127 Å^3
• 极化表面积: 74.42 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: 6
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.46
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 7