N-[4-(furan-2-yl)phenyl]-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxamide

• ChemBase ID: 625281
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCN1CCCCCC1=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H31N3O4/c29-23-8-2-1-3-14-27(23)16-13-24(30)28-15-4-6-20(18-28)25(31)26-21-11-9-19(10-12-21)22-7-5-17-32-22/h5,7,9-12,17,20H,1-4,6,8,13-16,18H2,(H,26,31)
• InChIKey: XAQCHZQSVKUBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-[3-(2-oxo-1-azepanyl)propanoyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2594016
• LogD (pH = 7.4): 2.2594013
• Log P: 2.2594016
• Molar Refractivity: 122.7885 cm^3
• Polarizability: 47.921364 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -4.57
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6