3-[(benzylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 578132
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1ccccc1
• InChI: InChI=1S/C20H23FN2O2/c21-18-9-7-17(8-10-18)14-23-12-4-11-20(25,19(23)24)15-22-13-16-5-2-1-3-6-16/h1-3,5-10,22,25H,4,11-15H2
• InChIKey: JKGAYVPVZDQGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(benzylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(benzylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(benzylamino)methyl]-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41067907
• LogD (pH = 7.4): 1.1830847
• Log P: 2.5207722
• 摩尔折射率: 95.3785 cm^3
• 极化性: 36.92657 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: 3.15
• LOG S: -3.97
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6