1-[4-({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 824130
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: N1(C(=O)C)CCN(Cc2c(OCC(CN3Cc4c(CC3)cccc4)O)cccc2)CCC1
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C26H35N3O3/c1-21(30)29-13-6-12-27(15-16-29)18-24-9-4-5-10-26(24)32-20-25(31)19-28-14-11-22-7-2-3-8-23(22)17-28/h2-5,7-10,25,31H,6,11-20H2,1H3
• InChIKey: DZDQKNOKXJJBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-{2-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5649302
• LogD (pH = 7.4): 0.8581971
• Log P: 2.0436163
• Molar Refractivity: 128.1544 cm^3
• Polarizability: 49.72387 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: 2.25
• LOG S: -1.79
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7