1-{2-[3-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}piperidine-2,6-dione

• ChemBase编号: 822439
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: N1(CC(=O)N2CC(Oc3ccc(F)cc3)CCC2)C(=O)CCCC1=O
• Canonical SMILES: Fc1ccc(cc1)OC1CCCN(C1)C(=O)CN1C(=O)CCCC1=O
• InChI: InChI=1S/C18H21FN2O4/c19-13-6-8-14(9-7-13)25-15-3-2-10-20(11-15)18(24)12-21-16(22)4-1-5-17(21)23/h6-9,15H,1-5,10-12H2
• InChIKey: KLDFLJVAYZDLSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}piperidine-2,6-dione
• IUPAC传统名: 1-{2-[3-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}piperidine-2,6-dione
• 别名: 1-{2-[3-(4-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}-2,6-piperidinedione

理论计算性质

JChem

• Acid pKa: 17.157185
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.045482
• LogD (pH = 7.4): 1.045482
• Log P: 1.045482
• 摩尔折射率: 87.4591 cm^3
• 极化性: 33.902313 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.42
• LOG S: -3.81
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4