(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-1-methylpiperazin-2-yl)methanol

• ChemBase编号: 669927
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: c1(oc(cc1)CN1CC(N(CC1)C)CO)SC1CCCCC1
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C17H28N2O2S/c1-18-9-10-19(11-14(18)13-20)12-15-7-8-17(21-15)22-16-5-3-2-4-6-16/h7-8,14,16,20H,2-6,9-13H2,1H3
• InChIKey: JPXVUVMYPIHCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-1-methylpiperazin-2-yl)methanol
• IUPAC传统名: (4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-1-methylpiperazin-2-yl)methanol
• 别名: (4-{[5-(cyclohexylthio)-2-furyl]methyl}-1-methylpiperazin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.072544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36287263
• LogD (pH = 7.4): 2.0548217
• Log P: 2.5008967
• 摩尔折射率: 92.129 cm^3
• 极化性: 36.408653 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.04
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5