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

• ChemBase编号: 176410
• 分子式: C20H24N2O2
• 平均质量: 330.37268903
• 单一同位素质量: 330.20390705
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)NC1(CCN(CC1)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CCN(CC1)Cc1ccccc1)N[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C20H24N2O2/c1-24-19(23)20(21-18-10-6-3-7-11-18)12-14-22(15-13-20)16-17-8-4-2-5-9-17/h2-11,21H,12-16H2,1H3/i3+1,6+1,7+1,10+1,11+1,18+1
• InChIKey: NPNNCHCGYDKUTA-WJVBWBTCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-4-{[(1,2,3,4,5,6-^1^3C₆)phenyl]amino}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-benzyl-4-[(1,2,3,4,5,6-^1^3C₆)phenylamino]piperidine-4-carboxylate
• 别名: Methyl 4-(Phenyl-13C6)amino]-1-benzyl-4-piperidinecarboxylate; 4-(Phenyl-13C6-amino]-1-benzyl-4-piperidinecarboxylic Acid Methyl Ester

登记号

• PubChem SID: 164232320
• PubChem CID: 45040223

理论计算性质

• Acid pKa: 14.105471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57762563
• LogD (pH = 7.4): 2.3422966
• Log P: 3.0493276
• 摩尔折射率: 97.209 cm^3
• 极化性: 37.36844 Å^3
• 极化表面积: 41.57 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; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• 外观: Light-Yellow Oil

详细说明

Toronto Research Chemicals - P307502

Labelled Remifentanil derivative.

参考文献

• James, M.K., et al.: J. Pharmacol. Exp. Ther., 259, 712 (1991)
• Hoffman, W.E., et al.: Anesthesiology, 79, 107 (1991)
• Selinger, K., et al.: J. Pharm. Biomed. Anal., 12, 243 (1991)
• Richardson, T.D., et al.: Expert Opin. Drug Saf., 4, 643 (1991)