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

• ChemBase ID: 523196
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1c(c[nH]c1CCCC)CN1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C20H30N4O/c1-2-3-9-20-21-12-18(22-20)14-24-11-10-23(15-19(25)16-24)13-17-7-5-4-6-8-17/h4-8,12,19,25H,2-3,9-11,13-16H2,1H3,(H,21,22)
• InChIKey: GDLJTPPCQJAHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.261681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2344967
• LogD (pH = 7.4): 1.2605349
• Log P: 2.53164
• Molar Refractivity: 101.9281 cm^3
• Polarizability: 39.866932 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -1.89
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7