3-(hydroxymethyl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase ID: 520079
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C16H22N2O4/c1-22-14-12(8-11-4-2-5-13(11)17-14)15(20)18-7-3-6-16(21,9-18)10-19/h8,19,21H,2-7,9-10H2,1H3
• InChIKey: NBJKGZULQMKDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.559282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38055152
• LogD (pH = 7.4): 0.38107583
• Log P: 0.3810828
• Molar Refractivity: 81.6924 cm^3
• Polarizability: 31.047915 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -2.85