5-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 575388
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(nc(on1)C1CN(Cc2occc2)CCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCCN(C1)Cc1ccco1)CCNC2
• InChI: InChI=1S/C21H25N5O2/c1-14-19(18-6-7-22-10-16(18)11-23-14)20-24-21(28-25-20)15-4-2-8-26(12-15)13-17-5-3-9-27-17/h3,5,9,11,15,22H,2,4,6-8,10,12-13H2,1H3
• InChIKey: BNGWONYIOPJRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-{5-[1-(2-furylmethyl)-3-piperidinyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9309793
• LogD (pH = 7.4): -0.62122566
• Log P: 2.2314143
• Molar Refractivity: 118.0939 cm^3
• Polarizability: 41.05021 Å^3
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.37
• LOG S: -2.13
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 4