N-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine

• ChemBase ID: 605440
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(c2c(nc(c1)NC1CCNCC1)[nH]cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H22N4O/c1-24-17-5-3-2-4-14(17)16-12-18(22-13-6-9-20-10-7-13)23-19-15(16)8-11-21-19/h2-5,8,11-13,20H,6-7,9-10H2,1H3,(H2,21,22,23)
• InChIKey: VZDPTLJGUNYUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• IUPAC Traditional name: N-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• Synonyms: 4-(2-methoxyphenyl)-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014118
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1797978
• LogD (pH = 7.4): -0.0811194
• Log P: 2.4223454
• Molar Refractivity: 97.2033 cm^3
• Polarizability: 38.645046 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.85
• LOG S: -2.98
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 4