1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 557299
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C(=O)N2CCC(CC2)CCn2nccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H26N4O2/c1-26-19-17(14-16-4-2-5-18(16)22-19)20(25)23-11-6-15(7-12-23)8-13-24-10-3-9-21-24/h3,9-10,14-15H,2,4-8,11-13H2,1H3
• InChIKey: RGTFFEUBKFVLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 2-methoxy-3-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4362433
• LogD (pH = 7.4): 2.4369035
• Log P: 2.4369118
• Molar Refractivity: 111.9274 cm^3
• Polarizability: 37.922806 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.71
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5