6-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 613519
• Molecular Formular: C16H15ClN2O2
• Molecular Mass: 302.7555
• Monoisotopic Mass: 302.08220541
• SMILES: N1(C(=O)c2c(C1)nccc2)C(Cc1ccc(Cl)cc1)CO
• Canonical SMILES: OCC(N1Cc2c(C1=O)cccn2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H15ClN2O2/c17-12-5-3-11(4-6-12)8-13(10-20)19-9-15-14(16(19)21)2-1-7-18-15/h1-7,13,20H,8-10H2
• InChIKey: LFUKFAUWUXZJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[1-(4-chlorobenzyl)-2-hydroxyethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8725243
• LogD (pH = 7.4): 1.8731016
• Log P: 1.8731091
• Molar Refractivity: 80.9402 cm^3
• Polarizability: 30.990477 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -2.98
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4