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

• ChemBase编号: 442218
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(CC1)C1CCOCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)C1CCOCC1
• InChI: InChI=1S/C21H34N2O3/c1-16-17(2)21(25-3)5-4-18(16)14-22-9-10-23(15-20(22)6-11-24)19-7-12-26-13-8-19/h4-5,19-20,24H,6-15H2,1-3H3
• InChIKey: MERIJYBUZMBWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-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): -1.2000376
• LogD (pH = 7.4): 0.3771106
• Log P: 2.0217445
• 摩尔折射率: 106.4998 cm^3
• 极化性: 41.378735 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: 2.29
• LOG S: -1.21
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5