1-[3-(azetidin-1-ylmethyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 697360
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN2CCC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN1CCC1
• InChI: InChI=1S/C22H28N2O2/c25-21(16-24-12-9-19-6-1-2-7-20(19)15-24)17-26-22-8-3-5-18(13-22)14-23-10-4-11-23/h1-3,5-8,13,21,25H,4,9-12,14-17H2
• InChIKey: WYZFQEUBGAQTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azetidin-1-ylmethyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-[3-(azetidin-1-ylmethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
• Synonyms: 1-[3-(azetidin-1-ylmethyl)phenoxy]-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2778642
• LogD (pH = 7.4): 1.257588
• Log P: 2.7980773
• Molar Refractivity: 105.8641 cm^3
• Polarizability: 41.165752 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.58
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7