1-benzyl-4-{[(1,2,3,4,5,6-13C6)phenyl]amino}piperidine-4-carboxamide

• ChemBase编号: 176406
• 分子式: C19H23N3O
• 平均质量: 315.36134903
• 单一同位素质量: 315.2042414
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)NC1(CCN(CC1)Cc1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1ccccc1)N[13c]1[13cH][13cH][13cH][13cH][13cH]1
• 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)/i2+1,5+1,6+1,9+1,10+1,17+1
• InChIKey: PUFOFCNHIWPPNN-IPTBCTDGSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-{[(1,2,3,4,5,6-^1^3C₆)phenyl]amino}piperidine-4-carboxamide
• IUPAC传统名: 1-benzyl-4-[(1,2,3,4,5,6-^1^3C₆)phenylamino]piperidine-4-carboxamide
• 别名: 1-Benzyl-4-[(phenyl-13C6)-amino]piperidine-4-carboxamide; 4-(Anilino-13C6)-1-benzyl-4-piperidinecarboxamide; NSC 73749-13C6; 4-[(Phenyl-13C6)-amino]-1-benzyl-4-piperidinecarboxamide

登记号

• PubChem SID: 164232316
• PubChem CID: 45040221

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

详细说明

Toronto Research Chemicals - P307487

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)