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

• ChemBase编号: 567334
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H26N2O2S/c1-14-3-5-17(22-14)12-20-9-8-19(11-16(20)7-10-21)13-18-6-4-15(2)23-18/h3-6,16,21H,7-13H2,1-2H3
• InChIKey: VAITXRSDQNTNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-4-[(5-methyl-2-thienyl)methyl]-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): 0.17137165
• LogD (pH = 7.4): 1.9439176
• Log P: 2.7344103
• 摩尔折射率: 95.5781 cm^3
• 极化性: 36.636166 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: 3.6
• LOG S: -1.67
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6