{1-[3-(4-fluorophenyl)benzoyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 554333
• 分子式: C27H28FNO2
• 平均质量: 417.5151232
• 单一同位素质量: 417.21040736
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)c1ccc(cc1)F)Cc1ccccc1C
• InChI: InChI=1S/C27H28FNO2/c1-20-6-2-3-7-24(20)17-27(19-30)14-5-15-29(18-27)26(31)23-9-4-8-22(16-23)21-10-12-25(28)13-11-21/h2-4,6-13,16,30H,5,14-15,17-19H2,1H3
• InChIKey: VMHWMBUECAVXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(4-fluorophenyl)benzoyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[3-(4-fluorophenyl)benzoyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[(4'-fluoro-3-biphenylyl)carbonyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059603
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.465528
• LogD (pH = 7.4): 5.465528
• Log P: 5.465528
• 摩尔折射率: 122.806 cm^3
• 极化性: 47.910923 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.34
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5