1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-3-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 636585
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C21H24N4O/c1-15-13-19(16(2)25(15)18-8-4-3-5-9-18)21(26)24-12-6-7-17(14-24)20-22-10-11-23-20/h3-5,8-11,13,17H,6-7,12,14H2,1-2H3,(H,22,23)
• InChIKey: UXKZXEYCNOJVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• 别名: 1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3060644
• LogD (pH = 7.4): 3.0193577
• Log P: 3.062084
• 摩尔折射率: 114.0193 cm^3
• 极化性: 39.56411 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.59
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3