N-[4-(furan-2-yl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 849805
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N1CCCC1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H25N3O3/c25-20(22-18-9-7-16(8-10-18)19-6-4-14-27-19)17-5-3-13-24(15-17)21(26)23-11-1-2-12-23/h4,6-10,14,17H,1-3,5,11-13,15H2,(H,22,25)
• InChIKey: ZUWGXJGMFCSTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.62602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3074596
• LogD (pH = 7.4): 2.3074596
• Log P: 2.3074598
• Molar Refractivity: 104.3027 cm^3
• Polarizability: 40.480755 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -4.79
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3