1-(azepan-1-yl)-3-[3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 322111
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: n1c([nH]cc1C)CN(Cc1cc(OCC(CN2CCCCCC2)O)ccc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cccc(c1)OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C22H34N4O2/c1-18-13-23-22(24-18)16-25(2)14-19-8-7-9-21(12-19)28-17-20(27)15-26-10-5-3-4-6-11-26/h7-9,12-13,20,27H,3-6,10-11,14-17H2,1-2H3,(H,23,24)
• InChIKey: HESPDLDXVFOGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.2913366
• Log P: 2.2507553
• Molar Refractivity: 113.2744 cm^3
• Polarizability: 44.21897 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.742536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2766478

供应商提供(Chembridge)

• Log P: 2.8
• LOG S: -2.53
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 2