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

• ChemBase编号: 406283
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C1(=O)C(O)(CNCc2cc(F)ccc2)CCCN1CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C21H25FN2O2/c22-19-9-4-8-18(14-19)15-23-16-21(26)11-5-12-24(20(21)25)13-10-17-6-2-1-3-7-17/h1-4,6-9,14,23,26H,5,10-13,15-16H2
• InChIKey: RMQHILQNADZTTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.019715995
• LogD (pH = 7.4): 1.6994262
• Log P: 2.8094335
• 摩尔折射率: 100.1335 cm^3
• 极化性: 38.768726 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7