2-(2-chloro-6-fluorophenyl)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 795393
• 分子式: C18H21ClFN3O
• 平均质量: 349.8302432
• 单一同位素质量: 349.13571821
• SMILES: c1(C2CN(C(=O)Cc3c(F)cccc3Cl)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H21ClFN3O/c1-2-22-10-8-21-18(22)13-5-4-9-23(12-13)17(24)11-14-15(19)6-3-7-16(14)20/h3,6-8,10,13H,2,4-5,9,11-12H2,1H3
• InChIKey: NIIHSIPHEDFMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2-chloro-6-fluorophenyl)acetyl]-3-(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): 2.3400178
• LogD (pH = 7.4): 2.9797869
• Log P: 3.0088387
• 摩尔折射率: 92.6854 cm^3
• 极化性: 35.27518 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: 2.37
• LOG S: -3.77
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4