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

• ChemBase编号: 456519
• 分子式: C18H21F4N3
• 平均质量: 355.3730528
• 单一同位素质量: 355.16716057
• SMILES: c1(C2CN(Cc3cc(c(C(F)(F)F)cc3)F)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C18H21F4N3/c1-2-25-9-7-23-17(25)14-4-3-8-24(12-14)11-13-5-6-15(16(19)10-13)18(20,21)22/h5-7,9-10,14H,2-4,8,11-12H2,1H3
• InChIKey: COIVOYXVEGUSOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.885344
• LogD (pH = 7.4): 2.969389
• Log P: 3.9458814
• 摩尔折射率: 89.4738 cm^3
• 极化性: 32.852566 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.49
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5