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

• ChemBase编号: 176408
• 分子式: C19H22N2O2
• 平均质量: 316.34610903
• 单一同位素质量: 316.18825698
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)NC1(CCN(CC1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccccc1)N[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C19H22N2O2/c22-18(23)19(20-17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16/h1-10,20H,11-15H2,(H,22,23)/i2+1,5+1,6+1,9+1,10+1,17+1
• InChIKey: YFSCBWDAVTYIMM-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-carboxylic acid
• IUPAC传统名: 1-benzyl-4-[(1,2,3,4,5,6-^1^3C₆)phenylamino]piperidine-4-carboxylic acid
• 别名: 1-Benzyl-4-[(phenyl-13C6)-amino]piperidine-4-carboxylic Acid; 4-(Anilino-13C6)-1-benzylpiperidine-4-carboxylic Acid; NSC 73748-13C6; 4-(Phenyl-13C6-amino]-1-benzyl-4-piperidinecarboxylic Acid

登记号

• PubChem SID: 164232318
• PubChem CID: 45040222

理论计算性质

• Acid pKa: 4.003213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1638475
• LogD (pH = 7.4): 0.16644828
• Log P: 0.17160124
• 摩尔折射率: 92.4399 cm^3
• 极化性: 35.26526 Å^3
• 极化表面积: 52.57 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: Dimethyl Sulfoxide; Methanol
• 外观: Grey Solid

详细说明

Toronto Research Chemicals - P307492

A labelled piperidine derivative as potential analgesic agents.

参考文献

• France, C., et al.: J. Pharmacol. Exp. Ther., 274, 17 (1995)
• Carson, R., et al.: Nucl. Med. Biol., 27, 493 (1995)
• Ravert, H., et al.: Curr. Pharm. Des., 10, 759 (2004)