2-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-4-phenylphenol

• ChemBase编号: 438000
• 分子式: C24H22FNO
• 平均质量: 359.4359832
• 单一同位素质量: 359.16854255
• SMILES: c1(cc(ccc1O)c1ccccc1)CN1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1cc(ccc1O)c1ccccc1
• InChI: InChI=1S/C24H22FNO/c25-23-9-6-19(7-10-23)20-12-14-26(15-13-20)17-22-16-21(8-11-24(22)27)18-4-2-1-3-5-18/h1-12,16,27H,13-15,17H2
• InChIKey: CKNCMGNXLGAVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-4-phenylphenol
• IUPAC传统名: 2-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-4-phenylphenol
• 别名: 3-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.17352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3466942
• LogD (pH = 7.4): 3.870775
• Log P: 4.5639725
• 摩尔折射率: 109.4158 cm^3
• 极化性: 42.866318 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.83
• LOG S: -5.71
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4