{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(furan-3-ylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase ID: 683750
• Molecular Formular: C25H34N2O2
• Molecular Mass: 394.54966
• Monoisotopic Mass: 394.26202834
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(Cc2cocc2)CC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccoc1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H34N2O2/c1-2-5-23-15-24(14-22(23)4-1)27-10-7-20(8-11-27)16-26(17-21-9-13-28-19-21)18-25-6-3-12-29-25/h1-2,4-5,9,13,19-20,24-25H,3,6-8,10-12,14-18H2
• InChIKey: KNAFGVAUXVWJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(furan-3-ylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(furan-3-ylmethyl)(oxolan-2-ylmethyl)amine
• Synonyms: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(3-furylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 4.23
• LOG S: -3.19
• Polar Surface Area: 28.85 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.28608
• LogD (pH = 7.4): 0.4865708
• Log P: 4.0736737
• Molar Refractivity: 117.9853 cm^3
• Polarizability: 45.82273 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 7