4-(1H-imidazol-1-yl)-1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 840464
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C16H20N4O3/c1-18-6-2-13(11-18)10-14(21)19-7-3-16(4-8-19,15(22)23)20-9-5-17-12-20/h2,5-6,9,11-12H,3-4,7-8,10H2,1H3,(H,22,23)
• InChIKey: HUZYBLGHSNZCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[2-(1-methylpyrrol-3-yl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6926808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6598516
• LogD (pH = 7.4): -1.3770351
• Log P: -0.63445467
• Molar Refractivity: 84.1336 cm^3
• Polarizability: 31.978418 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -3.0
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4