3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-N-methylpropanamide

• ChemBase编号: 471704
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C(=O)(C1CN(CCC(=O)NC)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: CNC(=O)CCN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c1-24-21(26)11-13-25-12-5-8-18(15-25)22(27)17-9-10-19(20(23)14-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3,(H,24,26)
• InChIKey: DJRKDXIQMLBCAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-N-methylpropanamide
• IUPAC传统名: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-N-methylpropanamide
• 别名: 3-{3-[(2-fluorobiphenyl-4-yl)carbonyl]piperidin-1-yl}-N-methylpropanamide

理论计算性质

JChem

• 摩尔折射率: 104.8886 cm^3
• 极化性: 41.40333 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.237328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37171254
• LogD (pH = 7.4): 2.143117
• Log P: 3.0950835

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.04