1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 826010
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)c1occc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccco1)NCCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c28-23(25-13-10-19-6-2-1-3-7-19)20-8-4-14-27(18-20)21-11-15-26(16-12-21)24(29)22-9-5-17-30-22/h1-3,5-7,9,17,20-21H,4,8,10-16,18H2,(H,25,28)
• InChIKey: VHVJAGOXRZJNIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: 1'-(2-furoyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.721755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3441378
• LogD (pH = 7.4): 0.0064852443
• Log P: 2.0171769
• Molar Refractivity: 117.0862 cm^3
• Polarizability: 44.845226 Å^3
• Polar Surface Area: 65.79 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: 1.64
• LOG S: -4.37
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6