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

• ChemBase编号: 176045
• 分子式: C23H28N2O3
• 平均质量: 386.43594903
• 单一同位素质量: 386.23012179
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)N(C1(CCN(CC1)Cc1ccccc1)C(=O)OC)C(=O)CC
• Canonical SMILES: CCC(=O)N(C1(CCN(CC1)Cc1ccccc1)C(=O)OC)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C23H28N2O3/c1-3-21(26)25(20-12-8-5-9-13-20)23(22(27)28-2)14-16-24(17-15-23)18-19-10-6-4-7-11-19/h4-13H,3,14-18H2,1-2H3/i5+1,8+1,9+1,12+1,13+1,20+1
• InChIKey: QKRGHVDSVANHAD-XUTDRSDQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164231955
• PubChem CID: 45040168

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.201868
• LogD (pH = 7.4): 2.9059048
• Log P: 3.378862
• 摩尔折射率: 109.621 cm^3
• 极化性: 42.93816 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 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: Brown Oil

详细说明

Toronto Research Chemicals - O859002

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)