1-(4-fluorophenyl)-4-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 512370
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(n[nH]cc1C)C1CCN(C(=O)CCC(=O)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C19H22FN3O2/c1-13-12-21-22-19(13)15-8-10-23(11-9-15)18(25)7-6-17(24)14-2-4-16(20)5-3-14/h2-5,12,15H,6-11H2,1H3,(H,21,22)
• InChIKey: DVJCUUTUXIKFBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.935635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.357462
• LogD (pH = 7.4): 2.3575442
• Log P: 2.3575454
• 摩尔折射率: 94.3024 cm^3
• 极化性: 35.283947 Å^3
• 极化表面积: 66.06 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: 2.57
• LOG S: -3.9
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5