1-(4-fluorophenyl)-4-[2-(pyridin-2-yl)pyrrolidin-1-yl]butane-1,4-dione

• ChemBase编号: 647761
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)C(c2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H19FN2O2/c20-15-8-6-14(7-9-15)18(23)10-11-19(24)22-13-3-5-17(22)16-4-1-2-12-21-16/h1-2,4,6-9,12,17H,3,5,10-11,13H2
• InChIKey: ONCCAMKMYSRNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[2-(pyridin-2-yl)pyrrolidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[2-(pyridin-2-yl)pyrrolidin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-oxo-4-[2-(2-pyridinyl)-1-pyrrolidinyl]-1-butanone

理论计算性质

JChem

• Acid pKa: 14.985639
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.330621
• LogD (pH = 7.4): 2.344711
• Log P: 2.344894
• 摩尔折射率: 88.4059 cm^3
• 极化性: 33.950638 Å^3
• 极化表面积: 50.27 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: 0
• Log P: 1.98
• LOG S: -1.97
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5