3-{1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 381655
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(C(=O)N2CC(CCC(=O)N)CCC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O4/c1-15-4-7-17(8-5-15)27-14-19-18(10-12-26-19)21(25)23-11-2-3-16(13-23)6-9-20(22)24/h4-5,7-8,10,12,16H,2-3,6,9,11,13-14H2,1H3,(H2,22,24)
• InChIKey: XUSLDKCDTQRAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-{1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-yl}propanamide
• Synonyms: 3-(1-{2-[(4-methylphenoxy)methyl]-3-furoyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.465733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.389
• LogD (pH = 7.4): 2.389
• Log P: 2.389
• Molar Refractivity: 102.7409 cm^3
• Polarizability: 39.13124 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.56
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 7