3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 359205
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: c1(oc(c(c1)C)C)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C23H32N2O3/c1-16-12-21(28-18(16)3)15-25-11-5-6-19(14-25)7-10-23(26)24-22-9-8-20(27-4)13-17(22)2/h8-9,12-13,19H,5-7,10-11,14-15H2,1-4H3,(H,24,26)
• InChIKey: ZZUMPYMBUMZBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-{1-[(4,5-dimethyl-2-furyl)methyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2375591
• LogD (pH = 7.4): 2.943223
• Log P: 4.2621584
• Molar Refractivity: 114.4452 cm^3
• Polarizability: 43.162 Å^3
• Polar Surface Area: 54.71 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: 4.2
• LOG S: -5.04
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6