1-azabicyclo[2.2.2]octan-3-yldiphenylmethanol hydrochloride

• ChemBase编号: 53517
• 分子式: C20H24ClNO
• 平均质量: 329.86366
• 单一同位素质量: 329.15464207
• SMILES: C1(C(c2ccccc2)(c2ccccc2)O)CN2CCC1CC2.Cl
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2.Cl
• InChI: InChI=1S/C20H23NO.ClH/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21;/h1-10,16,19,22H,11-15H2;1H
• InChIKey: MVCBFPDJWSQMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-azabicyclo[2.2.2]octan-3-yldiphenylmethanol hydrochloride; {1-azabicyclo[2.2.2]octan-3-yl}diphenylmethanol hydrochloride
• IUPAC传统名: 1-azabicyclo[2.2.2]octan-3-yldiphenylmethanol hydrochloride
• 别名: 奎非那定; 1-Azabicyclo[2.2.2]oct-3-yl(diphenyl)methanol hydrochloride; (3-QUINUCLIDINYL)DIPHENYL CARBINOL HYDROCHLORIDE

登记号

• CAS号: 10447-38-8; 10447-39-9
• MDL号: MFCD00467913
• PubChem SID: 162058280
• PubChem CID: 115027

理论计算性质

• Acid pKa: 13.1744995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.083720274
• LogD (pH = 7.4): 1.509284
• Log P: 3.1176353
• 摩尔折射率: 90.2346 cm^3
• 极化性: 35.38483 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false