[1-(3-phenylbenzoyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 486368
• 分子式: C27H26F3NO2
• 平均质量: 453.4960496
• 单一同位素质量: 453.19156374
• SMILES: C(=O)(N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)c1cc(c2ccccc2)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cccc(c1)c1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H26F3NO2/c28-27(29,30)24-11-4-6-20(16-24)18-26(19-32)12-14-31(15-13-26)25(33)23-10-5-9-22(17-23)21-7-2-1-3-8-21/h1-11,16-17,32H,12-15,18-19H2
• InChIKey: QQIZUBREUHKBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-phenylbenzoyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(3-phenylbenzoyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(3-biphenylylcarbonyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0949135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.531346
• LogD (pH = 7.4): 5.531346
• Log P: 5.531346
• 摩尔折射率: 123.6761 cm^3
• 极化性: 47.299934 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.04
• LOG S: -7.03
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5