1-(2,3-dihydro-1H-inden-2-yl)-N-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-amine

• ChemBase ID: 738371
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCC2=Cc3c(OC2)ccc(c3)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N2O2/c1-28-24-8-9-25-21(14-24)11-18(17-29-25)15-26-22-7-4-10-27(16-22)23-12-19-5-2-3-6-20(19)13-23/h2-3,5-6,8-9,11,14,22-23,26H,4,7,10,12-13,15-17H2,1H3
• InChIKey: YLFJJIIFFFKGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-amine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-[(6-methoxy-2H-chromen-3-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40055496
• LogD (pH = 7.4): 1.9724987
• Log P: 3.9043338
• Molar Refractivity: 117.9241 cm^3
• Polarizability: 45.788082 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.6
• LOG S: -4.1
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4