N-[3-(furan-2-yl)phenyl]-1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase ID: 407032
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1(C(=O)Cc2cn(cc2)C)CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1ccn(c1)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H25N3O3/c1-25-10-7-17(16-25)14-22(27)26-11-8-18(9-12-26)23(28)24-20-5-2-4-19(15-20)21-6-3-13-29-21/h2-7,10,13,15-16,18H,8-9,11-12,14H2,1H3,(H,24,28)
• InChIKey: VRUYDPVIDCFTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)phenyl]-1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)phenyl]-1-[2-(1-methylpyrrol-3-yl)acetyl]piperidine-4-carboxamide
• Synonyms: N-[3-(2-furyl)phenyl]-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7698483
• LogD (pH = 7.4): 2.769848
• Log P: 2.7698483
• Molar Refractivity: 112.823 cm^3
• Polarizability: 43.612507 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -5.83
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 5