2-methyl-4-(4-{[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 576773
• 分子式: C20H34N2O
• 平均质量: 318.49676
• 单一同位素质量: 318.26711372
• SMILES: N1(CC(N(C[C@@H]1C)C)(C)C)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: C[C@H]1CN(C)C(CN1Cc1ccc(cc1)CCC(O)(C)C)(C)C
• InChI: InChI=1S/C20H34N2O/c1-16-13-21(6)19(2,3)15-22(16)14-18-9-7-17(8-10-18)11-12-20(4,5)23/h7-10,16,23H,11-15H2,1-6H3/t16-/m0/s1
• InChIKey: GOGSEYJYVOVKPN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[(2S)-2,4,5,5-tetramethyl-1-piperazinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17476493
• LogD (pH = 7.4): 1.5476635
• Log P: 3.5385206
• 摩尔折射率: 99.3555 cm^3
• 极化性: 39.017754 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.91
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5