N-[(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase ID: 835170
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(C(=O)N2CC(CNC(=O)c3occc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C21H25N3O4/c1-27-20-16(11-15-6-2-7-17(15)23-20)21(26)24-9-3-5-14(13-24)12-22-19(25)18-8-4-10-28-18/h4,8,10-11,14H,2-3,5-7,9,12-13H2,1H3,(H,22,25)
• InChIKey: BUZQAODTFWJAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)methyl]furan-2-carboxamide
• Synonyms: N-({1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]piperidin-3-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0257635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8180243
• LogD (pH = 7.4): 1.8185498
• Log P: 1.8185565
• Molar Refractivity: 104.6132 cm^3
• Polarizability: 39.10305 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.68
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5