N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 473029
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C18H22N2O3S/c1-23-18-15(8-14-3-2-4-16(14)20-18)17(22)19-9-13(10-21)7-12-5-6-24-11-12/h5-6,8,11,13,21H,2-4,7,9-10H2,1H3,(H,19,22)
• InChIKey: HCHXBVWHLLNAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.426814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3557272
• LogD (pH = 7.4): 2.3562663
• Log P: 2.3562734
• Molar Refractivity: 94.4862 cm^3
• Polarizability: 35.691032 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -4.24
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 7