1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol

• ChemBase编号: 4381
• 分子式: C17H20ClNO
• 平均质量: 289.7998
• 单一同位素质量: 289.12334195
• SMILES: Clc1c(C(O)(CCN(C)C)c2ccccc2)cccc1
• Canonical SMILES: CN(CCC(c1ccccc1Cl)(c1ccccc1)O)C
• InChI: InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3
• InChIKey: WRCHFMBCVFFYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol
• IUPAC传统名: baltix
• 商标名: Calmotusin; Dencyl; Tussistop; Ulone; Coldrin; Detigon; Eutus; Ulo
• 别名: 1-(2-Chlorophenyl)-3-(dimethylamino)-1-phenyl-1-propanol; 2-Chloro-alpha-(2-(dimethylamino)ethyl)benzhydrol; Chlophedianol; Clofedianolo [italian]; Clophedianol base; Alpha-(dimethylaminoethyl)-o-chlorobenzhydrol; 1-Phenyl-1-(o-chlorophenyl)-3-dimethylaminopropanol; Chlofedanol; Clofedano; Clofedanol; Clofedanolum [inn-latin]

登记号

• CAS号: 791-35-5
• PubChem SID: 160967813; 46505324
• PubChem CID: 2795

理论计算性质

JChem

• Acid pKa: 13.183453
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.325964
• LogD (pH = 7.4): 1.974095
• Log P: 3.4578342
• 摩尔折射率: 84.9366 cm^3
• 极化性: 33.143585 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.51
• LOG S: -3.67
• 溶解度: 6.21e-02 g/l

详细说明

DrugBank - DB04837

• Drug Groups: approved
• Description: Chlophedianol is a centrally-acting cough suppressant available in Canada under the trade name Ulone. It is not available in the United States.
• Indication: Used in the treatment of dry cough.
• Pharmacology: Chlophedianol (or Clofedanol) is a centrally-acting cough suppressant. It has local anesthetic and antihistamine properties, and may have anticholinergic effects at high doses.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• External Links: Wikipedia; Drugs.com