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

• ChemBase ID: 331215
• Molecular Formular: C25H33N5O2
• Molecular Mass: 435.56182
• Monoisotopic Mass: 435.26342532
• SMILES: n1(ncnc1)c1ccc(cc1)CNCc1cc(OCC(CN2CCCCCC2)O)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C25H33N5O2/c31-24(17-29-12-3-1-2-4-13-29)18-32-25-7-5-6-22(14-25)16-26-15-21-8-10-23(11-9-21)30-20-27-19-28-30/h5-11,14,19-20,24,26,31H,1-4,12-13,15-18H2
• InChIKey: URWOKBCKTAUFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1657841
• LogD (pH = 7.4): -0.23828545
• Log P: 3.1809397
• Molar Refractivity: 128.6422 cm^3
• Polarizability: 49.998737 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.18
• LOG S: -3.92
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 10