3-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 613844
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: C1(=O)N(CC(=O)N2CC(COc3cc(F)ccc3)CCC2)CCO1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H21FN2O4/c18-14-4-1-5-15(9-14)24-12-13-3-2-6-19(10-13)16(21)11-20-7-8-23-17(20)22/h1,4-5,9,13H,2-3,6-8,10-12H2
• InChIKey: QUMHGHIWNQPLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-(2-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.385036
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2802935
• LogD (pH = 7.4): 1.2802935
• Log P: 1.2802935
• 摩尔折射率: 84.5339 cm^3
• 极化性: 32.683506 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.42
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5