1-(3-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 821884
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: C(=O)(C1CN(Cc2cc(C(=O)C)ccc2)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H24FNO3/c1-15(25)17-6-3-5-16(11-17)13-24-10-4-7-19(14-24)22(26)18-8-9-21(27-2)20(23)12-18/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3
• InChIKey: QMZOXDGTMQRHBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.913265
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.887941
• LogD (pH = 7.4): 3.2817376
• Log P: 3.440578
• 摩尔折射率: 103.7281 cm^3
• 极化性: 39.56491 Å^3
• 极化表面积: 46.61 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.0
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5