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

• ChemBase ID: 498045
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN2CCC(CC2)COC)ccc1)O
• Canonical SMILES: COCC1CCN(CC1)Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C26H36N2O3/c1-30-19-21-9-12-27(13-10-21)16-22-5-4-8-26(15-22)31-20-25(29)18-28-14-11-23-6-2-3-7-24(23)17-28/h2-8,15,21,25,29H,9-14,16-20H2,1H3
• InChIKey: HKUDDLQYVXJWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(methoxymethyl)piperidin-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-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(3-{[4-(methoxymethyl)-1-piperidinyl]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.320603
• LogD (pH = 7.4): 1.1453338
• Log P: 3.3314295
• Molar Refractivity: 126.2612 cm^3
• Polarizability: 49.21713 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.33
• LOG S: -3.44
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8