4-[(dimethylamino)methyl]-1-{[3-(trifluoromethoxy)phenyl]methyl}azepan-4-ol

• ChemBase ID: 704610
• Molecular Formular: C17H25F3N2O2
• Molecular Mass: 346.3878096
• Monoisotopic Mass: 346.18681271
• SMILES: C(Oc1cc(CN2CCC(CN(C)C)(O)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1cccc(c1)OC(F)(F)F)C
• InChI: InChI=1S/C17H25F3N2O2/c1-21(2)13-16(23)7-4-9-22(10-8-16)12-14-5-3-6-15(11-14)24-17(18,19)20/h3,5-6,11,23H,4,7-10,12-13H2,1-2H3
• InChIKey: RSLHXHSTTCUXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-{[3-(trifluoromethoxy)phenyl]methyl}azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-{[3-(trifluoromethoxy)phenyl]methyl}azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[3-(trifluoromethoxy)benzyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.370425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0792522
• LogD (pH = 7.4): -0.038676403
• Log P: 3.1235898
• Molar Refractivity: 83.9486 cm^3
• Polarizability: 33.40951 Å^3
• Polar Surface Area: 35.94 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -2.67
• Polar Surface Area: 35.94 Å^2