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

• ChemBase编号: 366865
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1nc2c(n1CCC(C)C)cccc2
• InChI: InChI=1S/C25H36N4O2/c1-19(2)10-12-29-24-7-5-4-6-23(24)26-25(29)18-27-13-14-28(21(16-27)11-15-30)17-22-9-8-20(3)31-22/h4-9,19,21,30H,10-18H2,1-3H3
• InChIKey: HGMOAZWCENUUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(3-methylbutyl)-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-(3-methylbutyl)-1,3-benzodiazol-2-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[1-(3-methylbutyl)-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): 1.2088375
• LogD (pH = 7.4): 2.9433126
• Log P: 3.3696868
• 摩尔折射率: 125.1883 cm^3
• 极化性: 49.68908 Å^3
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.88
• LOG S: -3.47
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 8