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

• ChemBase编号: 644029
• 分子式: C19H24F3N3
• 平均质量: 351.4091696
• 单一同位素质量: 351.19223244
• SMILES: C(c1cc(CN2CCC(CCn3c(ncc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1nccn1CCC1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3/c1-15-23-8-12-25(15)11-7-16-5-9-24(10-6-16)14-17-3-2-4-18(13-17)19(20,21)22/h2-4,8,12-13,16H,5-7,9-11,14H2,1H3
• InChIKey: JBQIJOSLLVYUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[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): 0.17469864
• LogD (pH = 7.4): 2.7070396
• Log P: 3.65786
• 摩尔折射率: 93.8836 cm^3
• 极化性: 34.912785 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.26
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6