1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 413796
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H27FN2O3/c21-17-6-4-16(5-7-17)18(24)8-9-19(25)23-13-3-10-20(26,15-23)14-22-11-1-2-12-22/h4-7,26H,1-3,8-15H2
• InChIKey: QIBJSCFDAJNYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 13.979395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7143762
• LogD (pH = 7.4): 0.009372797
• Log P: 1.2625408
• 摩尔折射率: 98.1393 cm^3
• 极化性: 37.742493 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6