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

• ChemBase编号: 785039
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c([nH]c2c1cccc2)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-15-6-7-17(26-15)13-24-10-9-23(12-16(24)8-11-25)14-20-21-18-4-2-3-5-19(18)22-20/h2-7,16,25H,8-14H2,1H3,(H,21,22)
• InChIKey: UZHYLUQXKPELBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(1H-benzimidazol-2-ylmethyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 11.480431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6426737
• LogD (pH = 7.4): 1.1141053
• Log P: 1.5350927
• 摩尔折射率: 101.8694 cm^3
• 极化性: 40.54788 Å^3
• 极化表面积: 68.53 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: 2
• Log P: 2.87
• LOG S: -1.99
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 6