4-[4-({[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 768488
• 分子式: C20H34N2O
• 平均质量: 318.49676
• 单一同位素质量: 318.26711372
• SMILES: C1(CN(CC1)C)(CN(Cc1ccc(CCC(O)(C)C)cc1)C)C
• Canonical SMILES: CN(CC1(C)CCN(C1)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H34N2O/c1-19(2,23)11-10-17-6-8-18(9-7-17)14-22(5)16-20(3)12-13-21(4)15-20/h6-9,23H,10-16H2,1-5H3
• InChIKey: APKFJKRXMGNUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-({[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-(4-{[[(1,3-dimethyl-3-pyrrolidinyl)methyl](methyl)amino]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.281128
• LogD (pH = 7.4): 0.3493121
• Log P: 3.1544209
• 摩尔折射率: 99.7418 cm^3
• 极化性: 39.017757 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.2
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7