1-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 764678
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C21H27N3O4/c1-4-19-22-9-11-23(19)14-20(25)24-10-5-6-15(13-24)21(26)17-8-7-16(27-2)12-18(17)28-3/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3
• InChIKey: JZGDBQCEJBENOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
• 别名: (2,4-dimethoxyphenyl){1-[(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.107742
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7059136
• LogD (pH = 7.4): 1.513101
• Log P: 1.6883599
• 摩尔折射率: 105.6487 cm^3
• 极化性: 40.6625 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.85
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7