N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 582874
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: c1(oc(cc1)CO)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C23H32N2O5/c1-28-19-7-6-18(22(12-19)29-2)13-24-23(27)10-5-17-4-3-11-25(14-17)15-20-8-9-21(16-26)30-20/h6-9,12,17,26H,3-5,10-11,13-16H2,1-2H3,(H,24,27)
• InChIKey: LBOSCTWNGUFEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0019747
• LogD (pH = 7.4): 0.76826584
• Log P: 1.7376392
• Molar Refractivity: 115.4239 cm^3
• Polarizability: 44.70665 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.09
• LOG S: -3.01
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 8