2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase ID: 337309
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H20N4O2/c22-17(23)13-9-11-3-1-5-14(11)20-16(13)21-8-2-4-12(10-21)15-18-6-7-19-15/h6-7,9,12H,1-5,8,10H2,(H,18,19)(H,22,23)
• InChIKey: RSESZBKEKHOPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.666976
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3711782
• LogD (pH = 7.4): 0.49243802
• Log P: 0.50443083
• Molar Refractivity: 87.3945 cm^3
• Polarizability: 32.372368 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.44
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3