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

• ChemBase编号: 565596
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C(=O)(N1CCC(CN(C)C)(CC1)CO)c1ccc(c2c(F)cccc2)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)c1ccccc1F)CN(C)C
• InChI: InChI=1S/C22H27FN2O2/c1-24(2)15-22(16-26)11-13-25(14-12-22)21(27)18-9-7-17(8-10-18)19-5-3-4-6-20(19)23/h3-10,26H,11-16H2,1-2H3
• InChIKey: PALRXMYRUHPDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(dimethylamino)methyl]-1-[4-(2-fluorophenyl)benzoyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(dimethylamino)methyl]-1-[4-(2-fluorophenyl)benzoyl]piperidin-4-yl}methanol
• 别名: {4-[(dimethylamino)methyl]-1-[(2'-fluorobiphenyl-4-yl)carbonyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.066906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.52459514
• LogD (pH = 7.4): 1.095193
• Log P: 2.645802
• 摩尔折射率: 106.7243 cm^3
• 极化性: 41.75119 Å^3
• 极化表面积: 43.78 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: 2.37
• LOG S: -3.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5