1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 447891
• 分子式: C16H20F2N2O3
• 平均质量: 326.3384064
• 单一同位素质量: 326.14419895
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1OCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCO1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O3/c17-13-4-3-12(9-14(13)18)10-19-6-1-5-16(22,15(19)21)11-20-7-2-8-23-20/h3-4,9,22H,1-2,5-8,10-11H2
• InChIKey: KEBCMKGVJMTDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-(2-isoxazolidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.360722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82342184
• LogD (pH = 7.4): 0.8235424
• Log P: 0.8235488
• 摩尔折射率: 80.1256 cm^3
• 极化性: 30.794815 Å^3
• 极化表面积: 53.01 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: 1.82
• LOG S: -2.14
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4