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

• ChemBase编号: 594847
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(c(c([nH]1)C)C(=O)O)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C18H24N4O3/c1-4-21-10-7-19-16(21)13-5-8-22(9-6-13)17(23)15-11(2)14(18(24)25)12(3)20-15/h7,10,13,20H,4-6,8-9H2,1-3H3,(H,24,25)
• InChIKey: DULLBNVFNTWEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.153151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13774213
• LogD (pH = 7.4): -0.8969297
• Log P: 0.18223813
• 摩尔折射率: 95.8502 cm^3
• 极化性: 35.27098 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.14
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4