2-{1-[(5-methylfuran-2-yl)methyl]-4-(thian-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 671985
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: N1(C(CN(CC1)C1CCSCC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C1CCSCC1
• InChI: InChI=1S/C17H28N2O2S/c1-14-2-3-17(21-14)13-19-8-7-18(12-16(19)4-9-20)15-5-10-22-11-6-15/h2-3,15-16,20H,4-13H2,1H3
• InChIKey: XPZYDMXIPICQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(thian-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(thian-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(5-methyl-2-furyl)methyl]-4-(tetrahydro-2H-thiopyran-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7444009
• LogD (pH = 7.4): -0.04798629
• Log P: 1.3038552
• 摩尔折射率: 93.4724 cm^3
• 极化性: 36.32886 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: 2.2
• LOG S: -1.76
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5