1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]pentane-1,4-dione

• ChemBase编号: 342015
• 分子式: C23H24FNO3
• 平均质量: 381.4399632
• 单一同位素质量: 381.17402185
• SMILES: N1(C(=O)CCC(=O)C)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: CC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C23H24FNO3/c1-16(26)9-12-22(27)25-13-5-8-19(15-25)23(28)18-10-11-20(21(24)14-18)17-6-3-2-4-7-17/h2-4,6-7,10-11,14,19H,5,8-9,12-13,15H2,1H3
• InChIKey: MSVCVTCMYSQICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]pentane-1,4-dione
• IUPAC传统名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]pentane-1,4-dione
• 别名: 5-{3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinyl}-5-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 16.221012
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3447363
• LogD (pH = 7.4): 3.3447366
• Log P: 3.3447366
• 摩尔折射率: 106.1013 cm^3
• 极化性: 41.785923 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.4
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 6