2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 517406
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(CC2=Cc3c(OC2)c(OC)ccc3)CCC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H30N2O2/c1-28-24-10-4-8-21-14-19(18-29-25(21)24)15-26-12-5-9-23(17-26)27-13-11-20-6-2-3-7-22(20)16-27/h2-4,6-8,10,14,23H,5,9,11-13,15-18H2,1H3
• InChIKey: ANBIKPYWPFPSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.92331827
• LogD (pH = 7.4): 2.705579
• Log P: 3.9389536
• Molar Refractivity: 118.7936 cm^3
• Polarizability: 45.8676 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.84
• LOG S: -3.15
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3