2-(4-acetylphenoxy)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 316181
• 分子式: C23H24FNO5
• 平均质量: 413.4387632
• 单一同位素质量: 413.16385109
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H24FNO5/c1-15(26)16-5-8-19(9-6-16)30-14-22(27)25-11-3-4-18(13-25)23(28)17-7-10-21(29-2)20(24)12-17/h5-10,12,18H,3-4,11,13-14H2,1-2H3
• InChIKey: JSIIXMWHPDHWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[3-(3-fluoro-4-methoxybenzoyl)-1-piperidinyl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.903675
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4599028
• LogD (pH = 7.4): 2.4599028
• Log P: 2.4599028
• 摩尔折射率: 109.3488 cm^3
• 极化性: 41.822605 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.03
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6