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

• ChemBase编号: 370642
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(o1)CC
• InChI: InChI=1S/C20H29N3O2/c1-3-19-7-8-20(25-19)15-22-10-11-23(18(14-22)9-12-24)13-17-6-4-5-16(2)21-17/h4-8,18,24H,3,9-15H2,1-2H3
• InChIKey: IUBRZHRSZSDCEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40445524
• LogD (pH = 7.4): 1.3040503
• Log P: 1.6933601
• 摩尔折射率: 100.0683 cm^3
• 极化性: 38.930813 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -1.68
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6