2-[3-(hydroxymethyl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 482404
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1(c(nc2c(c1)CCC2)c1cc(CO)ccc1)C(=O)N
• Canonical SMILES: OCc1cccc(c1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H16N2O2/c17-16(20)13-8-11-4-2-6-14(11)18-15(13)12-5-1-3-10(7-12)9-19/h1,3,5,7-8,19H,2,4,6,9H2,(H2,17,20)
• InChIKey: JFIDPBPQTWBIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-(hydroxymethyl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[3-(hydroxymethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7324618
• LogD (pH = 7.4): 1.7532691
• Log P: 1.7535411
• Molar Refractivity: 77.017 cm^3
• Polarizability: 30.31437 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.36
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3