1-(1H-imidazole-5-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 721499
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)c2[nH]cnc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1[nH]cnc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N4O4/c1-28-16-4-5-17(20(26)24-8-2-3-9-24)19(12-16)29-15-6-10-25(11-7-15)21(27)18-13-22-14-23-18/h4-5,12-15H,2-3,6-11H2,1H3,(H,22,23)
• InChIKey: UZBLTCGDORFCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazole-5-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(3H-imidazole-4-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(1H-imidazol-5-ylcarbonyl)-4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 9.449288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12720706
• LogD (pH = 7.4): 0.2651619
• Log P: 0.27109918
• 摩尔折射率: 108.6223 cm^3
• 极化性: 40.773273 Å^3
• 极化表面积: 87.76 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: 1
• Log P: 0.61
• LOG S: -2.63
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5