3-(3-fluoro-4-phenylbenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase编号: 849691
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: C(=O)(C1CN(Cc2n[nH]cc2)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C22H22FN3O/c23-21-13-17(8-9-20(21)16-5-2-1-3-6-16)22(27)18-7-4-12-26(14-18)15-19-10-11-24-25-19/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H,24,25)
• InChIKey: WBEVJZNIVWJPOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8613749
• LogD (pH = 7.4): 3.9966607
• Log P: 4.073483
• 摩尔折射率: 105.1635 cm^3
• 极化性: 41.077454 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: 4.34
• LOG S: -4.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5