1-{3-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine

• ChemBase ID: 590723
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c12c(n[nH]c2CCN(C(=O)N2CCCCC2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c2c1CN(CC2)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c1-26-16-7-5-15(6-8-16)13-19-17-14-24(12-9-18(17)21-22-19)20(25)23-10-3-2-4-11-23/h5-8H,2-4,9-14H2,1H3,(H,21,22)
• InChIKey: XSTWCTHXMMYZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine
• IUPAC Traditional name: 1-{3-[(4-methoxyphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine
• Synonyms: 3-(4-methoxybenzyl)-5-(piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.258321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9488223
• LogD (pH = 7.4): 1.9491167
• Log P: 1.9491205
• Molar Refractivity: 102.2455 cm^3
• Polarizability: 38.46537 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.45
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3