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

• ChemBase编号: 339939
• 分子式: C23H32N2O
• 平均质量: 352.51298
• 单一同位素质量: 352.25146365
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H32N2O/c1-23(2,26)14-13-19-9-11-20(12-10-19)17-25-16-15-24(3)18-22(25)21-7-5-4-6-8-21/h4-12,22,26H,13-18H2,1-3H3/t22-/m1/s1
• InChIKey: BDLFDRYNYPLAEJ-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[(2S)-4-methyl-2-phenyl-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): 1.3109607
• LogD (pH = 7.4): 3.0582619
• Log P: 4.209034
• 摩尔折射率: 110.1625 cm^3
• 极化性: 43.10932 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.19
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6