ethyl 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)piperazin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 611241
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCN(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-2-27-20(26)15-6-5-9-21-19(15)25-12-10-24(11-13-25)14-18-22-16-7-3-4-8-17(16)23-18/h3-9H,2,10-14H2,1H3,(H,22,23)
• InChIKey: VQJZDUPEGDFEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)piperazin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)piperazin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]nicotinate

理论计算性质

JChem

• Acid pKa: 11.480393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.126418
• LogD (pH = 7.4): 2.73226
• Log P: 2.749377
• 摩尔折射率: 104.3173 cm^3
• 极化性: 40.74815 Å^3
• 极化表面积: 74.35 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: 1
• Log P: 2.44
• LOG S: -2.94
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6