(3S,4R)-1-benzyl-3-methyl-N-phenylpiperidin-4-amine

• ChemBase编号: 173955
• 分子式: C19H24N2
• 平均质量: 280.40726
• 单一同位素质量: 280.19394878
• SMILES: C1CN(C[C@@H]([C@@H]1Nc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: C[C@H]1CN(CC[C@H]1Nc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C19H24N2/c1-16-14-21(15-17-8-4-2-5-9-17)13-12-19(16)20-18-10-6-3-7-11-18/h2-11,16,19-20H,12-15H2,1H3/t16-,19+/m0/s1
• InChIKey: RKSYCUHHJHUZQX-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-benzyl-3-methyl-N-phenylpiperidin-4-amine
• IUPAC传统名: (3S,4R)-1-benzyl-3-methyl-N-phenylpiperidin-4-amine
• 别名: (3R,4S)-rel-3-Methyl-N-phenyl-1-(phenylmethyl)-4-piperidinamine; (3R,4S)-rel-3-Methyl-N-phenyl-1-benzyl-4-piperidinamine

登记号

• CAS号: 79278-34-5
• PubChem SID: 164229865
• PubChem CID: 14742886

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.37139693
• LogD (pH = 7.4): 1.8443134
• Log P: 3.6766267
• 摩尔折射率: 90.7319 cm^3
• 极化性: 34.836956 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - M320645

Intermediate in the production of fentanyl analogs

参考文献

• Fifer, E., et al.: Eur. J. Med. Chem., 19, 519 (1984)
• Brine, G., et al.: J. Med. Chem., 40, 1560 (1984)