3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[4-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 388528
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: c1(C2CN(Cc3ccc(C(F)(F)F)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c1-26-12-11-25-10-8-23-18(25)16-3-2-9-24(14-16)13-15-4-6-17(7-5-15)19(20,21)22/h4-8,10,16H,2-3,9,11-14H2,1H3
• InChIKey: SOPYWIGZSDCEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[4-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-{[4-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[4-(trifluoromethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18598664
• LogD (pH = 7.4): 1.7988453
• Log P: 3.399396
• 摩尔折射率: 95.5523 cm^3
• 极化性: 35.64918 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.07
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7