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

• ChemBase编号: 471654
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cccc(n1)C
• InChI: InChI=1S/C19H27N3O2/c1-15-4-3-5-17(20-15)12-21-9-10-22(18(13-21)8-11-23)14-19-7-6-16(2)24-19/h3-7,18,23H,8-14H2,1-2H3
• InChIKey: XGAHTEFPCRESEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0170934
• LogD (pH = 7.4): 0.7234332
• Log P: 1.1708376
• 摩尔折射率: 95.5443 cm^3
• 极化性: 37.088818 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -1.55
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6