1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 728398
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-2-24-11-8-23-18(24)15-6-9-25(10-7-15)17(26)13-14-4-3-5-16(12-14)19(20,21)22/h3-5,8,11-12,15H,2,6-7,9-10,13H2,1H3
• InChIKey: HUDACOMUFQPQCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{[3-(trifluoromethyl)phenyl]acetyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3015265
• LogD (pH = 7.4): 2.953232
• Log P: 2.984033
• 摩尔折射率: 93.7919 cm^3
• 极化性: 34.750145 Å^3
• 极化表面积: 38.13 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: 2.69
• LOG S: -4.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5