1-[(2-butyl-1H-imidazol-4-yl)methyl]-2-(4-fluorophenyl)piperidine

• ChemBase编号: 646919
• 分子式: C19H26FN3
• 平均质量: 315.4282432
• 单一同位素质量: 315.21107607
• SMILES: N1(Cc2nc([nH]c2)CCCC)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3/c1-2-3-7-19-21-13-17(22-19)14-23-12-5-4-6-18(23)15-8-10-16(20)11-9-15/h8-11,13,18H,2-7,12,14H2,1H3,(H,21,22)
• InChIKey: IJAOKHOSFOKMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-2-(4-fluorophenyl)piperidine
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-2-(4-fluorophenyl)piperidine
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-2-(4-fluorophenyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.286367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.72914
• LogD (pH = 7.4): 4.1343265
• Log P: 4.3676906
• 摩尔折射率: 91.9441 cm^3
• 极化性: 35.515003 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.26
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6