1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 383020
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H23FN2O3/c19-15-5-7-16(8-6-15)24-13-14-3-1-9-20(11-14)18(23)12-21-10-2-4-17(21)22/h5-8,14H,1-4,9-13H2
• InChIKey: HLCJJIJTURKFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-(2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• LOG S: -3.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.91

JChem

• 摩尔折射率: 87.7746 cm^3
• 极化性: 33.77557 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.47572
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0595303
• LogD (pH = 7.4): 1.0595303
• Log P: 1.0595303