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

• ChemBase编号: 629879
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: c1(n(ccn1)CC)CN1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: CCn1ccnc1CN1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C17H22FN3/c1-2-20-11-9-19-17(20)13-21-10-4-3-8-16(21)14-6-5-7-15(18)12-14/h5-7,9,11-12,16H,2-4,8,10,13H2,1H3
• InChIKey: YWPCLQGFNOYDSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9313134
• LogD (pH = 7.4): 3.1129556
• Log P: 3.2271314
• 摩尔折射率: 83.169 cm^3
• 极化性: 31.828197 Å^3
• 极化表面积: 21.06 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: 3.25
• LOG S: -3.06
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4