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

• ChemBase编号: 746831
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(o1)COC
• InChI: InChI=1S/C18H30N2O3/c1-15(2)6-8-20-10-9-19(12-16(20)7-11-21)13-17-4-5-18(23-17)14-22-3/h4-6,16,21H,7-14H2,1-3H3
• InChIKey: KMURZTCOSYZEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[5-(methoxymethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0527884
• LogD (pH = 7.4): 0.7109687
• Log P: 1.4086576
• 摩尔折射率: 94.4324 cm^3
• 极化性: 36.359627 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -0.83
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7