N-(2H-1,3-benzodioxol-5-yl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 532542
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(oc(cc1)COC)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O4/c1-22-12-17-6-5-16(25-17)11-21-8-2-3-15(10-21)20-14-4-7-18-19(9-14)24-13-23-18/h4-7,9,15,20H,2-3,8,10-13H2,1H3
• InChIKey: JYBRABIFIGFWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40188417
• LogD (pH = 7.4): 1.3688269
• Log P: 2.133964
• Molar Refractivity: 95.6971 cm^3
• Polarizability: 36.61641 Å^3
• Polar Surface Area: 56.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -3.03
• Polar Surface Area: 56.1 Å^2
• Rotatable Bonds: 5