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

• ChemBase ID: 505207
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(cc1)CNCC1CC1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CNCC1CC1
• InChI: InChI=1S/C23H30N2O2/c26-22(16-25-12-11-20-3-1-2-4-21(20)15-25)17-27-23-9-7-19(8-10-23)14-24-13-18-5-6-18/h1-4,7-10,18,22,24,26H,5-6,11-17H2
• InChIKey: MTCDMOBLFKRZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(cyclopropylmethyl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(4-{[(cyclopropylmethyl)amino]methyl}phenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
• Synonyms: 1-(4-{[(cyclopropylmethyl)amino]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): -2.506497
• LogD (pH = 7.4): 0.08188218
• Log P: 3.3071718
• Molar Refractivity: 109.615 cm^3
• Polarizability: 43.01106 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.54
• LOG S: -3.25
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9