methyl 5-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 456546
• 分子式: C24H26FNO4
• 平均质量: 411.4659432
• 单一同位素质量: 411.18458654
• SMILES: N1(C(=O)CCCC(=O)OC)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C24H26FNO4/c1-30-23(28)11-5-10-22(27)26-14-6-9-19(16-26)24(29)18-12-13-20(21(25)15-18)17-7-3-2-4-8-17/h2-4,7-8,12-13,15,19H,5-6,9-11,14,16H2,1H3
• InChIKey: MIRZMDHJOPHZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-{3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 16.222635
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6055737
• LogD (pH = 7.4): 3.6055737
• Log P: 3.6055737
• 摩尔折射率: 111.9203 cm^3
• 极化性: 44.32301 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.25
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7