N-[4-(furan-2-yl)butan-2-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase ID: 420519
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)NC(CCc1occc1)C
• Canonical SMILES: CC(NC(=O)C1(CCNCC1)Oc1ccc(cc1)C)CCc1ccco1
• InChI: InChI=1S/C21H28N2O3/c1-16-5-8-19(9-6-16)26-21(11-13-22-14-12-21)20(24)23-17(2)7-10-18-4-3-15-25-18/h3-6,8-9,15,17,22H,7,10-14H2,1-2H3,(H,23,24)
• InChIKey: XDDPWRNHQIHJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)butan-2-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)butan-2-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• Synonyms: N-[3-(2-furyl)-1-methylpropyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3129247
• LogD (pH = 7.4): 0.6978386
• Log P: 2.8742352
• Molar Refractivity: 101.4944 cm^3
• Polarizability: 39.64659 Å^3
• Polar Surface Area: 63.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -4.18
• Polar Surface Area: 63.5 Å^2
• Rotatable Bonds: 7