N-benzyl-1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-methylpiperidin-3-amine

• ChemBase ID: 550387
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(CC(N(Cc2ccccc2)C)CCC1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H28N2O2/c1-21(13-17-7-4-3-5-8-17)18-9-6-12-22(14-18)15-19-10-11-20(24-19)16-23-2/h3-5,7-8,10-11,18H,6,9,12-16H2,1-2H3
• InChIKey: LVPKYLJFCYRSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-benzyl-1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-methylpiperidin-3-amine
• Synonyms: N-benzyl-1-{[5-(methoxymethyl)-2-furyl]methyl}-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.49663907
• LogD (pH = 7.4): 0.9481271
• Log P: 2.9793494
• Molar Refractivity: 98.2791 cm^3
• Polarizability: 38.220833 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -1.51
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 6