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

• ChemBase ID: 480403
• Molecular Formular: C25H34N2O2
• Molecular Mass: 394.54966
• Monoisotopic Mass: 394.26202834
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN2CCCCCC2)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN1CCCCCC1
• InChI: InChI=1S/C25H34N2O2/c28-24(19-27-16-13-21-9-3-4-10-22(21)17-27)20-29-25-12-6-5-11-23(25)18-26-14-7-1-2-8-15-26/h3-6,9-12,24,28H,1-2,7-8,13-20H2
• InChIKey: MFQWTVZJWOLULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.604404
• LogD (pH = 7.4): 1.7407229
• Log P: 4.2045774
• Molar Refractivity: 119.7107 cm^3
• Polarizability: 46.702282 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: 4.78
• LOG S: -3.47
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7