1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 825075
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-16-3-5-17(6-4-16)13-23-15-21(26)11-2-12-24(20(21)25)14-18-7-9-19(22)10-8-18/h3-10,23,26H,2,11-15H2,1H3
• InChIKey: FDNQRWQDMWVLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(4-methylphenyl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[(4-methylbenzyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08390687
• LogD (pH = 7.4): 1.660926
• Log P: 3.0341935
• 摩尔折射率: 100.4197 cm^3
• 极化性: 38.68979 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6