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

• ChemBase编号: 652078
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: n1c(c[nH]c1)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H22FN3/c18-16-7-5-14(6-8-16)3-4-15-2-1-9-21(11-15)12-17-10-19-13-20-17/h5-8,10,13,15H,1-4,9,11-12H2,(H,19,20)
• InChIKey: VHHOHJUDGWIMJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908651
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.74332684
• LogD (pH = 7.4): 2.3783193
• Log P: 3.2586267
• 摩尔折射率: 83.1603 cm^3
• 极化性: 31.835663 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: 2.9
• LOG S: -2.77
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5