3-[2-(2-fluorophenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase编号: 837106
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: n1c([nH]cc1)CN1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H22FN3/c18-16-6-2-1-5-15(16)8-7-14-4-3-11-21(12-14)13-17-19-9-10-20-17/h1-2,5-6,9-10,14H,3-4,7-8,11-13H2,(H,19,20)
• InChIKey: LHDKWSJIQAIGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3011055
• LogD (pH = 7.4): 2.8375285
• Log P: 3.2503211
• 摩尔折射率: 83.0095 cm^3
• 极化性: 31.838224 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 3.61
• LOG S: -3.56
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5