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

• ChemBase ID: 445832
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H22N4O2/c23-18(24)15-9-14-4-1-5-16(14)20-17(15)22-7-2-3-13(11-22)10-21-8-6-19-12-21/h6,8-9,12-13H,1-5,7,10-11H2,(H,23,24)
• InChIKey: HQCLWRGWTSTKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6685019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06815223
• LogD (pH = 7.4): 0.7108651
• Log P: 0.78415674
• Molar Refractivity: 92.4485 cm^3
• Polarizability: 34.205708 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -2.95
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4