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

• ChemBase ID: 681140
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(c1cocc1)N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cocc1)NCCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c28-23(25-12-8-19-5-2-1-3-6-19)20-7-4-13-27(17-20)22-9-14-26(15-10-22)24(29)21-11-16-30-18-21/h1-3,5-6,11,16,18,20,22H,4,7-10,12-15,17H2,(H,25,28)
• InChIKey: QHZLIZFOTTXXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.75631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2735885
• LogD (pH = 7.4): 0.05267368
• Log P: 2.0971758
• Molar Refractivity: 117.2087 cm^3
• Polarizability: 44.841778 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: -4.03
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6