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

• ChemBase编号: 484190
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C15H20F2N2O2/c1-18(2)10-15(21)7-4-8-19(14(15)20)9-11-5-3-6-12(16)13(11)17/h3,5-6,21H,4,7-10H2,1-2H3
• InChIKey: YOOXFCFUFPEXRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4446335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8436215
• LogD (pH = 7.4): -0.2201443
• Log P: 1.3220489
• 摩尔折射率: 76.277 cm^3
• 极化性: 28.931364 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3