3-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase编号: 734640
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: n1c([nH]cc1)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H22FN3/c18-16-7-5-14(6-8-16)3-4-15-2-1-11-21(12-15)13-17-19-9-10-20-17/h5-10,15H,1-4,11-13H2,(H,19,20)
• InChIKey: NOJAAVJKIBGVNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618491
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1764143
• LogD (pH = 7.4): 2.7532735
• Log P: 3.2503211
• 摩尔折射率: 83.0095 cm^3
• 极化性: 31.836458 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: 3.4
• LOG S: -3.19
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5