1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 483539
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: C1(CCN(C(=O)Cc2cc(c(cc2)O)F)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C21H22FNO3/c1-15(24)21(17-5-3-2-4-6-17)9-11-23(12-10-21)20(26)14-16-7-8-19(25)18(22)13-16/h2-8,13,25H,9-12,14H2,1H3
• InChIKey: ADXIVIRHDSRYDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 1-{1-[(3-fluoro-4-hydroxyphenyl)acetyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.182561
• LogD (pH = 7.4): 3.1426456
• Log P: 3.1830947
• 摩尔折射率: 97.7075 cm^3
• 极化性: 37.311928 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.65
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4