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

• ChemBase ID: 740817
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1(c(ncc1)C1CCN(c2ncc(C(=O)O)cc2)CC1)CC1CC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H22N4O2/c23-18(24)15-3-4-16(20-11-15)21-8-5-14(6-9-21)17-19-7-10-22(17)12-13-1-2-13/h3-4,7,10-11,13-14H,1-2,5-6,8-9,12H2,(H,23,24)
• InChIKey: LHJUETVDWMIUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9780525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28917676
• LogD (pH = 7.4): 0.5695594
• Log P: 0.7550813
• Molar Refractivity: 91.9298 cm^3
• Polarizability: 34.279007 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -2.96
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5