3-(3-fluoro-4-phenylbenzoyl)-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase编号: 607868
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: C(=O)(C1CN(Cc2ncc[nH]2)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C22H22FN3O/c23-20-13-17(8-9-19(20)16-5-2-1-3-6-16)22(27)18-7-4-12-26(14-18)15-21-24-10-11-25-21/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H,24,25)
• InChIKey: ZUGLCKUESTUWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: (2-fluoro-4-biphenylyl)[1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 12.618395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.68404
• LogD (pH = 7.4): 3.584263
• Log P: 3.6425235
• 摩尔折射率: 104.2801 cm^3
• 极化性: 41.084522 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.43
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5