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

• ChemBase编号: 788406
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: n1c(noc1C)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cc1onc(n1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-13-22-17(23-25-13)12-24-9-3-5-15(11-24)8-7-14-4-2-6-16(10-14)18(19,20)21/h2,4,6,10,15H,3,5,7-9,11-12H2,1H3
• InChIKey: UIJMGGIMYCWHRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.111757
• LogD (pH = 7.4): 4.353419
• Log P: 4.4561663
• 摩尔折射率: 91.0525 cm^3
• 极化性: 33.309097 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.24
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6