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

• ChemBase ID: 315904
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H27N3O3/c1-26-21-18(11-16-6-2-8-19(16)23-21)20(25)22-12-15-5-3-9-24(13-15)14-17-7-4-10-27-17/h4,7,10-11,15H,2-3,5-6,8-9,12-14H2,1H3,(H,22,25)
• InChIKey: YTEZLMSBCLGTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.431928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25516212
• LogD (pH = 7.4): 1.5171458
• Log P: 2.4619608
• Molar Refractivity: 104.2841 cm^3
• Polarizability: 39.5825 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.49
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6