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

• ChemBase编号: 709480
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: c1(C2CN(CCC2)CC)n(ccn1)CCc1cc(F)ccc1
• Canonical SMILES: CCN1CCCC(C1)c1nccn1CCc1cccc(c1)F
• InChI: InChI=1S/C18H24FN3/c1-2-21-10-4-6-16(14-21)18-20-9-12-22(18)11-8-15-5-3-7-17(19)13-15/h3,5,7,9,12-13,16H,2,4,6,8,10-11,14H2,1H3
• InChIKey: WINOJCPSEVULRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}piperidine
• IUPAC传统名: 1-ethyl-3-{1-[2-(3-fluorophenyl)ethyl]imidazol-2-yl}piperidine
• 别名: 1-ethyl-3-{1-[2-(3-fluorophenyl)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): -0.1717391
• LogD (pH = 7.4): 1.782383
• Log P: 3.356694
• 摩尔折射率: 88.2551 cm^3
• 极化性: 33.519493 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.29
• LOG S: -3.2
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5