1-(2-{1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 660141
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)CCC1)CCC1CCN(Cc2c(ccc(c2)F)O)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)CCN1CCCC1=O)O
• InChI: InChI=1S/C18H25FN2O2/c19-16-3-4-17(22)15(12-16)13-20-9-5-14(6-10-20)7-11-21-8-1-2-18(21)23/h3-4,12,14,22H,1-2,5-11,13H2
• InChIKey: UEFJYKFOEJLDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[1-(5-fluoro-2-hydroxybenzyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 7.9856806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0564237
• LogD (pH = 7.4): 0.5169871
• Log P: 1.037221
• 摩尔折射率: 88.9116 cm^3
• 极化性: 33.970844 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.37
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5