4-[({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}amino)methyl]phenol hydrochloride

• ChemBase编号: 208108
• 分子式: C21H28ClNO3
• 平均质量: 377.90492
• 单一同位素质量: 377.17577144
• SMILES: c1(cc(c(cc1)OC)OC)C1(CNCc2ccc(cc2)O)CCCC1.Cl
• Canonical SMILES: COc1cc(ccc1OC)C1(CNCc2ccc(cc2)O)CCCC1.Cl
• InChI: InChI=1S/C21H27NO3.ClH/c1-24-19-10-7-17(13-20(19)25-2)21(11-3-4-12-21)15-22-14-16-5-8-18(23)9-6-16;/h5-10,13,22-23H,3-4,11-12,14-15H2,1-2H3;1H
• InChIKey: SKXQLIZXPCGRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}amino)methyl]phenol hydrochloride
• IUPAC传统名: 4-[({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}amino)methyl]phenol hydrochloride

登记号

• PubChem SID: 164264018
• PubChem CID: 52994043

理论计算性质

• Acid pKa: 9.141431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8915134
• LogD (pH = 7.4): 1.7762895
• Log P: 3.238515
• 摩尔折射率: 99.8504 cm^3
• 极化性: 39.17574 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds