2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 555244
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(CN(Cc2oc(cc2)CO)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(o1)CO
• InChI: InChI=1S/C19H27N3O3/c1-15-3-2-4-16(20-15)11-22-9-8-21(12-17(22)7-10-23)13-18-5-6-19(14-24)25-18/h2-6,17,23-24H,7-14H2,1H3
• InChIKey: JGMZTCVZPAFWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[5-(hydroxymethyl)-2-furyl]methyl}-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.723252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7829169
• LogD (pH = 7.4): -0.16030459
• Log P: 0.12392771
• 摩尔折射率: 97.088 cm^3
• 极化性: 37.78178 Å^3
• 极化表面积: 72.97 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: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -0.83
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 7