2-[1-methyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 403777
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(oc(cc1)CN1CC(N(CC1)C)CCO)Sc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(o1)Sc1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O2S/c1-15-3-6-18(7-4-15)24-19-8-5-17(23-19)14-21-11-10-20(2)16(13-21)9-12-22/h3-8,16,22H,9-14H2,1-2H3
• InChIKey: DJCNHMKFCNJBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-methyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethanol
• 别名: 2-[1-methyl-4-({5-[(4-methylphenyl)thio]-2-furyl}methyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65326107
• LogD (pH = 7.4): 2.4067667
• Log P: 3.0430954
• 摩尔折射率: 100.8482 cm^3
• 极化性: 39.27616 Å^3
• 极化表面积: 39.85 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: 2.56
• LOG S: -2.9
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6