1-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 816744
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1ccc(c(c1)F)O)CCc1ccccc1
• InChI: InChI=1S/C22H24FNO3/c23-19-13-17(9-11-21(19)26)14-22(27)24-12-4-7-18(15-24)20(25)10-8-16-5-2-1-3-6-16/h1-3,5-6,9,11,13,18,26H,4,7-8,10,12,14-15H2
• InChIKey: PBROZNLLBZIGDN-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.9275587
• LogD (pH = 7.4): 3.8876433
• Log P: 3.9280922
• 摩尔折射率: 102.2804 cm^3
• 极化性: 39.15152 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.92
• LOG S: -3.81
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6