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

• ChemBase编号: 404207
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: N1(C(CN(CC1)C1CCSCC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C1CCSCC1
• InChI: InChI=1S/C20H32N2O2S/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: ULSYDWDJJXVCQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83790517
• LogD (pH = 7.4): 0.7207721
• Log P: 2.3997972
• 摩尔折射率: 107.4362 cm^3
• 极化性: 41.98899 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.28
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5