1-benzyl-4-(phenylamino)piperidine-4-carboxamide

• ChemBase编号: 35118
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C1(C(=O)N)(Nc2ccccc2)CCN(CC1)Cc1ccccc1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C19H23N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2,(H2,20,23)
• InChIKey: PUFOFCNHIWPPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-(phenylamino)piperidine-4-carboxamide
• IUPAC传统名: 1-benzyl-4-(phenylamino)piperidine-4-carboxamide
• 别名: 1-Benzyl-4-(phenylamino)piperidine-4-carboxamide; 4-Anilino-1-benzyl-4-piperidinecarboxamide; NSC 73749; 4-(Phenylamino)-1-benzyl-4-piperidinecarboxamide; 4-Anilino-1-benzylpiperidine-4-carboxamide

登记号

• CAS号: 1096-03-3
• MDL号: MFCD00474726
• PubChem SID: 160998425
• PubChem CID: 70668

理论计算性质

• Acid pKa: 14.914643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9260344
• LogD (pH = 7.4): 0.7805093
• Log P: 2.096491
• 摩尔折射率: 94.2621 cm^3
• 极化性: 35.976814 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol
• 外观: White Solid

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

详细说明

Toronto Research Chemicals - P307485

Used as modulators of muscarinic receptors for treatment of CNS disorders.

参考文献

• Coghlan, M., et al.: J. Med. Chem., 44, 1627 (2001)
• Ashcroft, F., et al.: J. Clin. Invest., 115, 2047 (2001)
• Bryan, J., et al.: Curr. Pharm. Des., 11, 2699 (2001)