2-[1-(furan-2-ylmethyl)-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 712231
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H24N4O3/c1-14-21-18-5-4-15(11-19(18)22-14)20(26)24-8-7-23(16(12-24)6-9-25)13-17-3-2-10-27-17/h2-5,10-11,16,25H,6-9,12-13H2,1H3,(H,21,22)
• InChIKey: JHCUGZIOBQEFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-2-ylmethyl)-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-2-ylmethyl)-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-{1-(2-furylmethyl)-4-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 12.202709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4882218
• LogD (pH = 7.4): 0.69266766
• Log P: 0.7420253
• 摩尔折射率: 102.1625 cm^3
• 极化性: 40.004185 Å^3
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 5