3-(1H-imidazol-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidine

• ChemBase ID: 676679
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H22N4O2/c1-24-17-14(10-12-4-2-6-15(12)21-17)18(23)22-9-3-5-13(11-22)16-19-7-8-20-16/h7-8,10,13H,2-6,9,11H2,1H3,(H,19,20)
• InChIKey: ITVWWTYHYWNKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidine
• Synonyms: 3-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0456066
• LogD (pH = 7.4): 1.759425
• Log P: 1.8021579
• Molar Refractivity: 91.0447 cm^3
• Polarizability: 34.33211 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.69
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3