3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-phenylpropanamide

• ChemBase ID: 664644
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: c1(oc(cc1)COC)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-25-16-20-9-8-19(26-20)15-23-13-11-17(12-14-23)7-10-21(24)22-18-5-3-2-4-6-18/h2-6,8-9,17H,7,10-16H2,1H3,(H,22,24)
• InChIKey: ZGYLHNAJRQGFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-phenylpropanamide
• IUPAC Traditional name: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-phenylpropanamide
• Synonyms: 3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.027633429
• LogD (pH = 7.4): 1.7771243
• Log P: 2.9112499
• Molar Refractivity: 104.2715 cm^3
• Polarizability: 39.721973 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -3.85
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7