1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 598650
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H24N4O/c1-4-21-12(2)11-15(13(21)3)17(22)20-9-5-14(6-10-20)16-18-7-8-19-16/h7-8,11,14H,4-6,9-10H2,1-3H3,(H,18,19)
• InChIKey: IDOGEYUVPXKYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• 别名: 1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.83677
• LogD (pH = 7.4): 1.559779
• Log P: 1.6050259
• 摩尔折射率: 88.825 cm^3
• 极化性: 32.889465 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: 0.78
• LOG S: -2.06
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3