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

• ChemBase编号: 363403
• 分子式: C18H21F4N3
• 平均质量: 355.3730528
• 单一同位素质量: 355.16716057
• SMILES: c1(C(F)(F)F)c(ccc(c1)CN1CCC(c2n(ccn2)CC)CC1)F
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C18H21F4N3/c1-2-25-10-7-23-17(25)14-5-8-24(9-6-14)12-13-3-4-16(19)15(11-13)18(20,21)22/h3-4,7,10-11,14H,2,5-6,8-9,12H2,1H3
• InChIKey: YUWWQRWQGUDNNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2917155
• LogD (pH = 7.4): 3.3994997
• Log P: 3.789974
• 摩尔折射率: 89.6278 cm^3
• 极化性: 32.85293 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: 3.07
• LOG S: -3.4
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5