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

• ChemBase ID: 334016
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(N2CC(c3n(ccn3)CCN(C)C)CCC2)c(C(=O)O)cccn1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ncccc1C(=O)O)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)11-12-22-10-8-20-16(22)14-5-4-9-23(13-14)17-15(18(24)25)6-3-7-19-17/h3,6-8,10,14H,4-5,9,11-13H2,1-2H3,(H,24,25)
• InChIKey: SBKRCCWGPVCUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4423196
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5611293
• LogD (pH = 7.4): -0.93885905
• Log P: -0.89831334
• Molar Refractivity: 97.8529 cm^3
• Polarizability: 36.531006 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.05
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6