3-{4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanoic acid

• ChemBase ID: 499665
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: n1(c(ncc1)C1CCN(CCC(=O)O)CC1)CC(=O)N
• Canonical SMILES: OC(=O)CCN1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C13H20N4O3/c14-11(18)9-17-8-4-15-13(17)10-1-5-16(6-2-10)7-3-12(19)20/h4,8,10H,1-3,5-7,9H2,(H2,14,18)(H,19,20)
• InChIKey: GQOCKGXMDKKGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanoic acid
• IUPAC Traditional name: 3-{4-[1-(carbamoylmethyl)imidazol-2-yl]piperidin-1-yl}propanoic acid
• Synonyms: 3-{4-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-1-piperidinyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.25387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3917356
• LogD (pH = 7.4): -3.6457145
• Log P: -3.6291919
• Molar Refractivity: 72.7673 cm^3
• Polarizability: 28.066372 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.04
• LOG S: -1.67
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 6