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

• ChemBase编号: 743036
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: c1(oc(cc1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO)c1c(Cl)cccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C24H28ClN3O2/c1-18-5-4-6-19(26-18)15-28-13-12-27(16-20(28)11-14-29)17-21-9-10-24(30-21)22-7-2-3-8-23(22)25/h2-10,20,29H,11-17H2,1H3
• InChIKey: PXTTTZWVOFBNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[5-(2-chlorophenyl)-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): 0.8221071
• LogD (pH = 7.4): 2.6017406
• Log P: 3.1425476
• 摩尔折射率: 120.2131 cm^3
• 极化性: 48.162643 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: 4.51
• LOG S: -3.52
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7