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

• ChemBase编号: 599615
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(CC)CC)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)CC
• InChI: InChI=1S/C17H24F2N2O2/c1-3-20(4-2)12-17(23)9-6-10-21(16(17)22)11-13-7-5-8-14(18)15(13)19/h5,7-8,23H,3-4,6,9-12H2,1-2H3
• InChIKey: BIHVFJRHNKAHCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3421673
• LogD (pH = 7.4): -0.035538115
• Log P: 2.0356648
• 摩尔折射率: 85.7742 cm^3
• 极化性: 32.58527 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: 2.95
• LOG S: -2.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3