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

• ChemBase ID: 506316
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNC2CCCC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNC1CCCC1
• InChI: InChI=1S/C24H32N2O2/c27-23(17-26-13-12-20-7-1-2-8-21(20)16-26)18-28-24-11-5-6-19(14-24)15-25-22-9-3-4-10-22/h1-2,5-8,11,14,22-23,25,27H,3-4,9-10,12-13,15-18H2
• InChIKey: FLMRMYVIIGZJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0784445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9281069
• LogD (pH = 7.4): 0.64602417
• Log P: 3.8812964
• Molar Refractivity: 114.0862 cm^3
• Polarizability: 44.856533 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.04
• LOG S: -3.56
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8