N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 861026
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NC1CCCN(C1)C(=O)c1ccco1)c(c(n2)C)C
• InChI: InChI=1S/C23H25N3O3/c1-14-8-9-19-18(12-14)21(15(2)16(3)24-19)22(27)25-17-6-4-10-26(13-17)23(28)20-7-5-11-29-20/h5,7-9,11-12,17H,4,6,10,13H2,1-3H3,(H,25,27)
• InChIKey: XUUJMYQTLGEKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide
• Synonyms: N-[1-(2-furoyl)-3-piperidinyl]-2,3,6-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5973015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9759169
• LogD (pH = 7.4): 2.9887877
• Log P: 2.9889543
• Molar Refractivity: 111.1912 cm^3
• Polarizability: 42.843937 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.67
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3