4-(aminomethyl)-4-(3,4-dimethoxyphenyl)cyclohexan-1-ol hydrochloride

• ChemBase编号: 816141
• 分子式: C15H24ClNO3
• 平均质量: 301.80896
• 单一同位素质量: 301.14447131
• SMILES: Cl.C1(CCC(CC1)(c1cc(c(cc1)OC)OC)CN)O
• Canonical SMILES: NCC1(CCC(CC1)O)c1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C15H23NO3.ClH/c1-18-13-4-3-11(9-14(13)19-2)15(10-16)7-5-12(17)6-8-15;/h3-4,9,12,17H,5-8,10,16H2,1-2H3;1H
• InChIKey: BUASVKSLAPHAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)-4-(3,4-dimethoxyphenyl)cyclohexan-1-ol hydrochloride
• IUPAC传统名: 4-(aminomethyl)-4-(3,4-dimethoxyphenyl)cyclohexan-1-ol hydrochloride
• 别名: 4-(AMINOMETHYL)-4-(3,4-DIMETHOXYPHENYL)CYCLOHEXANOL HYDROCHLORIDE

理论计算性质

• Acid pKa: 15.25892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6879898
• LogD (pH = 7.4): -0.7382325
• Log P: 1.2985681
• 摩尔折射率: 74.7528 cm^3
• 极化性: 29.590958 Å^3
• 极化表面积: 64.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%