2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 604372
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(CC1)C1CCOCC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-16-13-17(3-4-20(16)24-2)14-21-8-9-22(15-19(21)5-10-23)18-6-11-25-12-7-18/h3-4,13,18-19,23H,5-12,14-15H2,1-2H3
• InChIKey: UILAWWXERQNVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-4-(tetrahydro-2H-pyran-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.693814
• LogD (pH = 7.4): -0.099137686
• Log P: 1.5083232
• 摩尔折射率: 101.4586 cm^3
• 极化性: 39.61361 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.12
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5