2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 326150
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-3-26-21-7-5-4-6-20(21)23-22(26)16-24-11-12-25(18(14-24)10-13-27)15-19-9-8-17(2)28-19/h4-9,18,27H,3,10-16H2,1-2H3
• InChIKey: JMBFVKNKCDSJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1-[(5-methyl-2-furyl)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): -0.047981165
• LogD (pH = 7.4): 1.6873604
• Log P: 2.1155767
• 摩尔折射率: 111.5147 cm^3
• 极化性: 44.154568 Å^3
• 极化表面积: 57.67 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: 1
• Log P: 3.42
• LOG S: -2.57
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 6