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

• ChemBase ID: 594847
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.153151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13774213
• LogD (pH = 7.4): -0.8969297
• Log P: 0.18223813
• Molar Refractivity: 95.8502 cm^3
• Polarizability: 35.27098 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.14
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4