1-(4-{[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}piperazin-1-yl)-2,2-dimethylpropan-1-one

• ChemBase编号: 346416
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN1CCN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN1CCN(CC1)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-14-11-15(2)18(13-23)16(3)17(14)12-21-7-9-22(10-8-21)19(24)20(4,5)6/h11,23H,7-10,12-13H2,1-6H3
• InChIKey: ADCCNKWBUVRLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}piperazin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-(4-{[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}piperazin-1-yl)-2,2-dimethylpropan-1-one
• 别名: (3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-2,4,6-trimethylphenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8476118
• LogD (pH = 7.4): 3.3440132
• Log P: 3.5611074
• 摩尔折射率: 100.5639 cm^3
• 极化性: 38.499344 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4