N-(3-acetylphenyl)-3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide

• ChemBase编号: 830154
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H28FN3O3/c1-17(29)19-8-4-9-21(14-19)27-24(31)28-13-5-6-18(16-28)11-12-23(30)26-15-20-7-2-3-10-22(20)25/h2-4,7-10,14,18H,5-6,11-13,15-16H2,1H3,(H,26,30)(H,27,31)
• InChIKey: JHUGTMASKIIOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-acetylphenyl)-3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• 别名: N-(3-acetylphenyl)-3-{3-[(2-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.110748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9505532
• LogD (pH = 7.4): 2.9505525
• Log P: 2.9505534
• 摩尔折射率: 118.8228 cm^3
• 极化性: 44.55477 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -5.81
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7