4-({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)-1,4-diazepane-1-carbaldehyde

• ChemBase ID: 575853
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN2CCN(C=O)CCC2)ccc1)O
• Canonical SMILES: O=CN1CCCN(CC1)Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C25H33N3O3/c29-20-27-11-4-10-26(13-14-27)16-21-5-3-8-25(15-21)31-19-24(30)18-28-12-9-22-6-1-2-7-23(22)17-28/h1-3,5-8,15,20,24,30H,4,9-14,16-19H2
• InChIKey: LHOMYMMZGHNFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)-1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 4-({3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)-1,4-diazepane-1-carbaldehyde
• Synonyms: 4-{3-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}-1,4-diazepane-1-carbaldehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8002641
• LogD (pH = 7.4): 0.6832393
• Log P: 1.9949175
• Molar Refractivity: 123.6639 cm^3
• Polarizability: 47.88044 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -1.62
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7