4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol hydrochloride

• ChemBase编号: 112104
• 分子式: C19H26ClNO
• 平均质量: 319.86884
• 单一同位素质量: 319.17029214
• SMILES: Cl.CC(CN(C)C)C(O)(Cc1ccccc1)c1ccccc1
• Canonical SMILES: CN(CC(C(c1ccccc1)(Cc1ccccc1)O)C)C.Cl
• InChI: InChI=1S/C19H25NO.ClH/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17;/h4-13,16,21H,14-15H2,1-3H3;1H
• InChIKey: WRHOJMZRFAKSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol hydrochloride
• IUPAC传统名: 4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol hydrochloride
• 别名: DL-α-4-DIMETHYLAMINO-1,2-DIPHENYL-3-METHYL-2-BUTANOL

登记号

• CAS号: 2214-28-0
• PubChem SID: 162097202
• PubChem CID: 12372423

理论计算性质

• Acid pKa: 13.731036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4646842
• LogD (pH = 7.4): 1.9437605
• Log P: 3.760494
• 摩尔折射率: 89.1022 cm^3
• 极化性: 34.946842 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05222561

MP Biomedicals Rare Chemical collection