4-[1-(3-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)piperidine

• ChemBase编号: 411313
• 分子式: C17H21ClFN3O
• 平均质量: 337.8195432
• 单一同位素质量: 337.13571821
• SMILES: n1(c(ncc1)C1CCN(CC1)CCOC)c1c(c(Cl)ccc1)F
• Canonical SMILES: COCCN1CCC(CC1)c1nccn1c1cccc(c1F)Cl
• InChI: InChI=1S/C17H21ClFN3O/c1-23-12-11-21-8-5-13(6-9-21)17-20-7-10-22(17)15-4-2-3-14(18)16(15)19/h2-4,7,10,13H,5-6,8-9,11-12H2,1H3
• InChIKey: FCFCNMFYYVDBTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)piperidine
• IUPAC传统名: 4-[1-(3-chloro-2-fluorophenyl)imidazol-2-yl]-1-(2-methoxyethyl)piperidine
• 别名: 4-[1-(3-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46168178
• LogD (pH = 7.4): 1.7011213
• Log P: 3.045872
• 摩尔折射率: 100.2381 cm^3
• 极化性: 35.124363 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.5
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5