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

• ChemBase ID: 646003
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: c1(oc(cc1)COC)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O4/c1-27-17-22-10-9-21(29-22)16-25-12-4-6-18(15-25)8-11-23(26)24-14-19-5-3-7-20(13-19)28-2/h3,5,7,9-10,13,18H,4,6,8,11-12,14-17H2,1-2H3,(H,24,26)
• InChIKey: RFGKIWZZLKJMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20085715
• LogD (pH = 7.4): 1.5694085
• Log P: 2.538437
• Molar Refractivity: 113.7119 cm^3
• Polarizability: 44.09119 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -3.4
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8