2-(2-chloro-4-fluorophenyl)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 462002
• 分子式: C18H21ClFN3O
• 平均质量: 349.8302432
• 单一同位素质量: 349.13571821
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)Cc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H21ClFN3O/c1-2-22-10-7-21-18(22)13-5-8-23(9-6-13)17(24)11-14-3-4-15(20)12-16(14)19/h3-4,7,10,12-13H,2,5-6,8-9,11H2,1H3
• InChIKey: AQKYFWJHBGGUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2-chloro-4-fluorophenyl)acetyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1704247
• LogD (pH = 7.4): 2.8221302
• Log P: 2.852931
• 摩尔折射率: 92.8394 cm^3
• 极化性: 35.27536 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4