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

• ChemBase ID: 458825
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNC2CCC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNC1CCC1
• InChI: InChI=1S/C23H30N2O2/c26-22(16-25-12-11-19-6-1-2-7-20(19)15-25)17-27-23-10-3-5-18(13-23)14-24-21-8-4-9-21/h1-3,5-7,10,13,21-22,24,26H,4,8-9,11-12,14-17H2
• InChIKey: MYUKALUHLXZWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3443522
• LogD (pH = 7.4): 0.46603093
• Log P: 3.4367278
• Molar Refractivity: 109.4852 cm^3
• Polarizability: 43.01109 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: 3.48
• LOG S: -3.23
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8