1-benzyl-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 161435
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C(c1ccccc1)N1CCC(CC1)(N1CCCCC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H27N3O/c19-17(22)18(21-11-5-2-6-12-21)9-13-20(14-10-18)15-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H2,19,22)
• InChIKey: YKESGDAJVLVZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-benzyl-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1-Benzyl-4-carbamoyl-4-piperidinopiperidine; 1-Benzyl-4-piperidino-isonipecotamide; 1'-(Phenylmethyl)-[1,4'-bipiperidine]-4'-carboxamide; 1'-Benzyl-1,4'-bipiperidine-4'-carboxamide

登记号

• CAS号: 1762-50-1
• PubChem SID: 162255570
• PubChem CID: 74480

理论计算性质

• Acid pKa: 16.29712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8290846
• LogD (pH = 7.4): -0.17904165
• Log P: 1.6910027
• 摩尔折射率: 90.1404 cm^3
• 极化性: 35.24044 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B233000

Piritramide intermediate.

参考文献

• van de Westeringh, C., et al.: J. Med. Chem., 7, 619 (1964)