2-methyl-4-(4-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 319706
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCN(CC2OCCC2)CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN(CC1)CC1CCCO1)(O)C
• InChI: InChI=1S/C21H34N2O2/c1-21(2,24)10-9-18-5-7-19(8-6-18)16-22-11-13-23(14-12-22)17-20-4-3-15-25-20/h5-8,20,24H,3-4,9-17H2,1-2H3
• InChIKey: BCEFTLFHRFBXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09267945
• LogD (pH = 7.4): 1.8627207
• Log P: 2.843383
• 摩尔折射率: 104.1344 cm^3
• 极化性: 40.79136 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.82
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7