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

• ChemBase编号: 861914
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CC(C1)O)O
• Canonical SMILES: OC1CN(C1)CC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C16H21FN2O3/c17-14-5-2-1-4-12(14)8-19-7-3-6-16(22,15(19)21)11-18-9-13(20)10-18/h1-2,4-5,13,20,22H,3,6-11H2
• InChIKey: LFTZMNKSDKTYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-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): -1.1688032
• LogD (pH = 7.4): 0.22063392
• Log P: 0.37748712
• 摩尔折射率: 80.0541 cm^3
• 极化性: 30.970905 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: 0.39
• LOG S: -1.78
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4