1-{4-[(4-methylpiperazin-1-yl)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 511760
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN2CCN(CC2)C)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C24H33N3O2/c1-25-12-14-26(15-13-25)16-20-6-8-24(9-7-20)29-19-23(28)18-27-11-10-21-4-2-3-5-22(21)17-27/h2-9,23,28H,10-19H2,1H3
• InChIKey: OXYMVKQOQGQIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-methylpiperazin-1-yl)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{4-[(4-methylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• Synonyms: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-{4-[(4-methylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5850716
• LogD (pH = 7.4): 0.95864505
• Log P: 2.756762
• Molar Refractivity: 119.0178 cm^3
• Polarizability: 46.37932 Å^3
• Polar Surface Area: 39.18 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: 2.59
• LOG S: -3.29
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7