4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexan-1-ol hydrochloride

• ChemBase编号: 806247
• 分子式: C14H22ClNO2
• 平均质量: 271.78298
• 单一同位素质量: 271.13390663
• SMILES: Cl.C1(CCC(CC1)(c1ccc(cc1)OC)CN)O
• Canonical SMILES: NCC1(CCC(CC1)O)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-17-13-4-2-11(3-5-13)14(10-15)8-6-12(16)7-9-14;/h2-5,12,16H,6-10,15H2,1H3;1H
• InChIKey: OZUKALIZNFKGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexan-1-ol hydrochloride
• IUPAC传统名: 4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexan-1-ol hydrochloride
• 别名: 4-(AMINOMETHYL)-4-(4-METHOXYPHENYL)CYCLOHEXANOL HYDROCHLORIDE

理论计算性质

• Acid pKa: 15.25892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5323367
• LogD (pH = 7.4): -0.5985998
• Log P: 1.4562395
• 摩尔折射率: 68.2896 cm^3
• 极化性: 27.075079 Å^3
• 极化表面积: 55.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%