ethyl 2-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-2-yl}acetate

• ChemBase编号: 508189
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H23N3O3/c1-2-25-17(23)13-16-8-3-4-11-22(16)19(24)15-7-5-6-14(12-15)18-20-9-10-21-18/h5-7,9-10,12,16H,2-4,8,11,13H2,1H3,(H,20,21)
• InChIKey: NQQXTEMKRFQKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[3-(1H-imidazol-2-yl)benzoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 12.624095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6410646
• LogD (pH = 7.4): 2.2768672
• Log P: 2.3053696
• 摩尔折射率: 105.1001 cm^3
• 极化性: 36.85105 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.19
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6