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

• ChemBase ID: 647529
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1(n(CC2CC2)ccn1)C1CN(CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCN1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C15H23N3O2/c19-14(20)5-8-17-7-1-2-13(11-17)15-16-6-9-18(15)10-12-3-4-12/h6,9,12-13H,1-5,7-8,10-11H2,(H,19,20)
• InChIKey: KARVUSIMJFSKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.465511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9556653
• LogD (pH = 7.4): -1.3616923
• Log P: -1.3621668
• Molar Refractivity: 76.6485 cm^3
• Polarizability: 29.673876 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -4.33
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6