3-[(furan-2-ylformamido)methyl]-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase ID: 379031
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)NCCc2ccccc2)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)NCCc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c24-19(18-9-5-13-26-18)22-14-17-8-4-12-23(15-17)20(25)21-11-10-16-6-2-1-3-7-16/h1-3,5-7,9,13,17H,4,8,10-12,14-15H2,(H,21,25)(H,22,24)
• InChIKey: XXTYCNGUYZGMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylformamido)methyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(furan-2-ylformamido)methyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• Synonyms: 3-[(2-furoylamino)methyl]-N-(2-phenylethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963594
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7669314
• LogD (pH = 7.4): 1.7669315
• Log P: 1.7669317
• Molar Refractivity: 99.8065 cm^3
• Polarizability: 37.827656 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -5.27
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6