4-(dimethylamino)-2,2-diphenylpentanoic acid

• ChemBase编号: 167505
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: C(CC(c1ccccc1)(c1ccccc1)C(=O)O)(N(C)C)C
• Canonical SMILES: CC(N(C)C)CC(c1ccccc1)(c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23NO2/c1-15(20(2)3)14-19(18(21)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H,21,22)
• InChIKey: YGJYNWQCJYLWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-2,2-diphenylpentanoic acid
• IUPAC传统名: 4-(dimethylamino)-2,2-diphenylpentanoic acid
• 别名: 4-Dimethylamino-2,2-diphenylpentanoic Acid; α-[2-(Dimethylamino)propyl]-α-phenyl-benzeneacetic Acid; NSC 1361; 4-Dimethylamino-2,2-diphenyl Valeric Acid

登记号

• CAS号: 5348-94-7
• PubChem SID: 162261638
• PubChem CID: 219704

理论计算性质

• Acid pKa: 4.2384944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2274914
• LogD (pH = 7.4): 1.2454069
• Log P: 1.2456286
• 摩尔折射率: 89.0909 cm^3
• 极化性: 34.865505 Å^3
• 极化表面积: 40.54 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: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - D446640

Methadone metabolite.

参考文献

• Sullivan, H., et al.: J. Med. Chem., 16, 909 (1973)
• Garrett, E., et al.: J. Pharm. Sci., 74, 1203 (1973)