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

• ChemBase ID: 628003
• Molecular Formular: C25H34N2O2
• Molecular Mass: 394.54966
• Monoisotopic Mass: 394.26202834
• SMILES: N1(Cc2c(CC1)cccc2)Cc1cc(OCC(CN2CCCCCC2)O)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H34N2O2/c28-24(19-26-13-5-1-2-6-14-26)20-29-25-11-7-8-21(16-25)17-27-15-12-22-9-3-4-10-23(22)18-27/h3-4,7-11,16,24,28H,1-2,5-6,12-15,17-20H2
• InChIKey: UMJUMTAACZAQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4948087
• LogD (pH = 7.4): 1.6980695
• Log P: 4.2045774
• Molar Refractivity: 119.7107 cm^3
• Polarizability: 46.70206 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: 4.98
• LOG S: -3.38
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7