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

• ChemBase ID: 635902
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1ccccc1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H32N4O/c27-21-16-25(14-19-8-2-1-3-9-19)10-11-26(17-21)15-20-13-23-22(24-20)12-18-6-4-5-7-18/h1-3,8-9,13,18,21,27H,4-7,10-12,14-17H2,(H,23,24)
• InChIKey: BPZWFYKBJMHAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.235784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94931835
• LogD (pH = 7.4): 1.5312936
• Log P: 2.799502
• Molar Refractivity: 109.2755 cm^3
• Polarizability: 42.821712 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -2.46
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6