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

• ChemBase编号: 399987
• 分子式: C27H28FNO2
• 平均质量: 417.5151232
• 单一同位素质量: 417.21040736
• SMILES: C(=O)(N1CC(Cc2c(F)cccc2)(CO)CCC1)c1c(c2cc(ccc2)C)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1c1cccc(c1)C)Cc1ccccc1F
• InChI: InChI=1S/C27H28FNO2/c1-20-8-6-10-21(16-20)23-11-3-4-12-24(23)26(31)29-15-7-14-27(18-29,19-30)17-22-9-2-5-13-25(22)28/h2-6,8-13,16,30H,7,14-15,17-19H2,1H3
• InChIKey: MVVINJZBDWQABJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059475
• 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: 47.914753 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: 4.8
• LOG S: -6.22
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5