N-(3-acetylphenyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide

• ChemBase编号: 502347
• 分子式: C22H23FN2O4
• 平均质量: 398.4274232
• 单一同位素质量: 398.16418545
• SMILES: C(=O)(N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C)F
• InChI: InChI=1S/C22H23FN2O4/c1-14(26)15-5-3-7-18(11-15)24-22(28)25-10-4-6-16(13-25)21(27)19-12-17(23)8-9-20(19)29-2/h3,5,7-9,11-12,16H,4,6,10,13H2,1-2H3,(H,24,28)
• InChIKey: IPFNYHMFQCROMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-acetylphenyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide
• 别名: N-(3-acetylphenyl)-3-(5-fluoro-2-methoxybenzoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.11748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.850698
• LogD (pH = 7.4): 2.8506973
• Log P: 2.8506982
• 摩尔折射率: 108.5185 cm^3
• 极化性: 40.42311 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.23
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4