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

• ChemBase编号: 363492
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN(CC)CC)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1ccccc1F)CC
• InChI: InChI=1S/C17H25FN2O2/c1-3-19(4-2)13-17(22)10-7-11-20(16(17)21)12-14-8-5-6-9-15(14)18/h5-6,8-9,22H,3-4,7,10-13H2,1-2H3
• InChIKey: DKHVWCAVFXMYSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4848692
• LogD (pH = 7.4): -0.17824005
• Log P: 1.8929629
• 摩尔折射率: 85.5578 cm^3
• 极化性: 32.871 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.88
• LOG S: -1.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3