1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol

• ChemBase ID: 696574
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(n(ccn1)Cc1ccccc1)CN1CC(CN(CC1)CCCO)O
• Canonical SMILES: OCCCN1CCN(CC(C1)O)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H28N4O2/c24-12-4-8-21-10-11-22(15-18(25)14-21)16-19-20-7-9-23(19)13-17-5-2-1-3-6-17/h1-3,5-7,9,18,24-25H,4,8,10-16H2
• InChIKey: ZMPVDWWVEUCXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
• Synonyms: 1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -1.08
• Polar Surface Area: 64.76 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.915185
• LogD (pH = 7.4): -0.82090205
• Log P: 0.40413055
• Molar Refractivity: 99.5621 cm^3
• Polarizability: 38.632095 Å^3
• Polar Surface Area: 64.76 Å^2
• Rotatable Bonds: 7
• Acid pKa: 14.499195