N-methyl-5-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase ID: 435684
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(oc(cc1)CN1CC(C(=O)CCc2ccccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-22-21(25)20-12-10-18(26-20)15-23-13-5-8-17(14-23)19(24)11-9-16-6-3-2-4-7-16/h2-4,6-7,10,12,17H,5,8-9,11,13-15H2,1H3,(H,22,25)
• InChIKey: XRLJBCZIAQYIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}furan-2-carboxamide
• Synonyms: N-methyl-5-{[3-(3-phenylpropanoyl)-1-piperidinyl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0220387
• LogD (pH = 7.4): 2.5591252
• Log P: 2.8067589
• Molar Refractivity: 101.9461 cm^3
• Polarizability: 38.908028 Å^3
• Polar Surface Area: 62.55 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: 1.7
• LOG S: -3.24
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7