4-[(3-fluorophenyl)methyl]-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 842079
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: N1(C(=O)CC2N(Cc3cc(F)ccc3)CCNC2=O)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C16H20FN3O3/c17-12-3-1-2-11(6-12)8-19-5-4-18-16(23)14(19)7-15(22)20-9-13(21)10-20/h1-3,6,13-14,21H,4-5,7-10H2,(H,18,23)
• InChIKey: XVSSEPUPMIESAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-[2-(3-hydroxy-1-azetidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.351736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98949134
• LogD (pH = 7.4): -0.46708226
• Log P: -0.4539617
• 摩尔折射率: 81.79 cm^3
• 极化性: 31.588789 Å^3
• 极化表面积: 72.88 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: -1.45
• LOG S: -1.61
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4