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

• ChemBase编号: 473809
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C24H34N4O2/c1-18(2)14-28-23-7-5-4-6-22(23)25-24(28)17-26-11-12-27(20(15-26)10-13-29)16-21-9-8-19(3)30-21/h4-9,18,20,29H,10-17H2,1-3H3
• InChIKey: IDWBYHULMNZFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-isobutyl-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): 0.8444638
• LogD (pH = 7.4): 2.57821
• Log P: 3.003072
• 摩尔折射率: 120.5103 cm^3
• 极化性: 47.84407 Å^3
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.35
• LOG S: -3.16
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7