1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 707926
• 分子式: C16H20F2N2O3
• 平均质量: 326.3384064
• 单一同位素质量: 326.14419895
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CC(C1)O)O
• Canonical SMILES: OC1CN(C1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C16H20F2N2O3/c17-13-4-1-3-11(14(13)18)7-20-6-2-5-16(23,15(20)22)10-19-8-12(21)9-19/h1,3-4,12,21,23H,2,5-10H2
• InChIKey: GAINZUSXNFPBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.438905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0127392
• LogD (pH = 7.4): 0.36750406
• Log P: 0.52018905
• 摩尔折射率: 80.2705 cm^3
• 极化性: 30.72701 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.89
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4