1-(4-phenyl-1H-imidazole-5-carbonyl)-2-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 552028
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2C(C(=O)N3CCCC3)CNCC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1[nH]cnc1c1ccccc1)N1CCCC1
• InChI: InChI=1S/C19H23N5O2/c25-18(23-9-4-5-10-23)15-12-20-8-11-24(15)19(26)17-16(21-13-22-17)14-6-2-1-3-7-14/h1-3,6-7,13,15,20H,4-5,8-12H2,(H,21,22)
• InChIKey: OBUWMQBHBJLMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenyl-1H-imidazole-5-carbonyl)-2-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-(5-phenyl-3H-imidazole-4-carbonyl)-2-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.110484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2880894
• LogD (pH = 7.4): 0.13879001
• Log P: 0.30606326
• 摩尔折射率: 98.2682 cm^3
• 极化性: 38.78458 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.61
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3