4-(1H-imidazol-2-yl)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 391258
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C20H22N4O/c1-23-17(15-5-3-2-4-6-15)7-8-18(23)20(25)24-13-9-16(10-14-24)19-21-11-12-22-19/h2-8,11-12,16H,9-10,13-14H2,1H3,(H,21,22)
• InChIKey: DDCLFWVMVSDMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.87
• LOG S: -2.38
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2

JChem

• LogD (pH = 5.5): 1.5680671
• LogD (pH = 7.4): 2.291076
• Log P: 2.336323
• 摩尔折射率: 98.6682 cm^3
• 极化性: 38.474453 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
• Acid pKa: 12.896138
• 质子受体: 2
• 质子供体: 1