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

• ChemBase ID: 458307
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H22N4O2/c1-24-17-14(10-12-4-2-6-15(12)20-17)18(23)22-9-3-5-13(11-22)16-7-8-19-21-16/h7-8,10,13H,2-6,9,11H2,1H3,(H,19,21)
• InChIKey: IRNHVIURPUYNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8302393
• LogD (pH = 7.4): 1.8309219
• Log P: 1.830931
• Molar Refractivity: 92.3357 cm^3
• Polarizability: 34.32541 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: 2.01
• LOG S: -3.3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3