2-{4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 390868
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(o1)CC
• InChI: InChI=1S/C18H30N2O2/c1-4-17-5-6-18(22-17)14-19-10-11-20(9-7-15(2)3)16(13-19)8-12-21/h5-7,16,21H,4,8-14H2,1-3H3
• InChIKey: CISXTCQTOSUPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-ethyl-2-furyl)methyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2222635
• LogD (pH = 7.4): 1.5500199
• Log P: 2.3349633
• 摩尔折射率: 92.6615 cm^3
• 极化性: 35.601078 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -1.57
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6