2-{2-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 701211
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1c(OCCN2CCCCC2)cccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1ccccc1OCCN1CCCCC1
• InChI: InChI=1S/C21H23N3O3/c25-21(26)15-8-9-17-18(14-15)23-20(22-17)16-6-2-3-7-19(16)27-13-12-24-10-4-1-5-11-24/h2-3,6-9,14H,1,4-5,10-13H2,(H,22,23)(H,25,26)
• InChIKey: MOIYRSFEBKRCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-{2-[2-(piperidin-1-yl)ethoxy]phenyl}-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-[2-(2-piperidin-1-ylethoxy)phenyl]-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9644215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8154811
• LogD (pH = 7.4): 0.9088876
• Log P: 0.9145947
• 摩尔折射率: 113.9506 cm^3
• 极化性: 41.620552 Å^3
• 极化表面积: 78.45 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: 2.25
• LOG S: -3.78
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6