6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-2-carboxylic acid

• ChemBase ID: 588038
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2nc(C(=O)O)ccc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1cccc(n1)C(=O)O)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)10-4-11-24-14-9-20-18(24)15-7-12-23(13-8-15)17-6-3-5-16(21-17)19(25)26/h3,5-6,9,14-15H,4,7-8,10-13H2,1-2H3,(H,25,26)
• InChIKey: CHXWVRWGYJGMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)pyridine-2-carboxylic acid
• Synonyms: 6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7274531
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9252794
• LogD (pH = 7.4): -0.88752705
• Log P: -0.70585227
• Molar Refractivity: 102.5003 cm^3
• Polarizability: 38.37403 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -2.34
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 7