N-({1-[(tert-butylcarbamoyl)methyl]piperidin-4-yl}methyl)-3-chloro-5-fluorobenzamide

• ChemBase编号: 163258
• 分子式: C19H27ClFN3O2
• 平均质量: 383.8879832
• 单一同位素质量: 383.17758302
• SMILES: c1c(cc(cc1Cl)F)C(=O)NCC1CCN(CC1)CC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCC(CC1)CNC(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: JOCLITFYIMJMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(tert-butylcarbamoyl)methyl]piperidin-4-yl}methyl)-3-chloro-5-fluorobenzamide
• IUPAC传统名: N-({1-[(tert-butylcarbamoyl)methyl]piperidin-4-yl}methyl)-3-chloro-5-fluorobenzamide
• 别名: 4-[[(3-Chloro-5-fluorobenzoyl)amino]methyl]-N-(1,1-dimethylethyl)-1-piperidineacetamide; N-((1-(2-(tert-Butylamino)-2-oxoethyl)piperidin-4-yl)methyl)-3-chloro-5-fluorobenzamide

登记号

• CAS号: 1199236-64-0
• PubChem SID: 162257393
• PubChem CID: 44540045

理论计算性质

• Acid pKa: 13.906757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08189013
• LogD (pH = 7.4): 1.7771319
• Log P: 2.230392
• 摩尔折射率: 101.9325 cm^3
• 极化性: 38.850105 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 122-124°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B690665

N-Piperidinyl acetamide derivatives as calcium channel blockers and their use in the treatment of obesity.

参考文献

• Lopez-Rodriguez, et al.: Bioorg. Med. Chem. Lett., 11, 2807 (2001)
• Yang, et al.: J. Med. Chem., 51, 6471 (2001)