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

• ChemBase ID: 824846
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCCC)ccc1)O
• Canonical SMILES: CCCCNCc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C23H32N2O2/c1-2-3-12-24-15-19-7-6-10-23(14-19)27-18-22(26)17-25-13-11-20-8-4-5-9-21(20)16-25/h4-10,14,22,24,26H,2-3,11-13,15-18H2,1H3
• InChIKey: FAPYNGJLHVKAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9503015
• LogD (pH = 7.4): 0.71210504
• Log P: 3.8504937
• Molar Refractivity: 111.5466 cm^3
• Polarizability: 43.747948 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.15
• LOG S: -3.35
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8