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

• ChemBase ID: 749122
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)25-11-9-22-19(25)16-7-5-10-24(13-16)21(26)17-12-15-6-4-8-18(15)23-20(17)27-3/h9,11-12,14,16H,4-8,10,13H2,1-3H3
• InChIKey: SDUGFZFZBFOVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1436052
• LogD (pH = 7.4): 2.7717998
• Log P: 2.799217
• Molar Refractivity: 105.1088 cm^3
• Polarizability: 39.764977 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -3.95
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4