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

• ChemBase编号: 846731
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)C(c2ncccc2)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H21FN2O2/c21-16-9-7-15(8-10-16)19(24)11-12-20(25)23-14-4-2-6-18(23)17-5-1-3-13-22-17/h1,3,5,7-10,13,18H,2,4,6,11-12,14H2
• InChIKey: MRDQKCVYOIYEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[2-(pyridin-2-yl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[2-(pyridin-2-yl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-oxo-4-(2-pyridin-2-ylpiperidin-1-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 14.985645
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.775189
• LogD (pH = 7.4): 2.7892797
• Log P: 2.7894626
• 摩尔折射率: 93.0069 cm^3
• 极化性: 35.78765 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: 2.54
• LOG S: -2.55
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5