1-benzyl-4-cyclobutanecarbonyl-1,4-diazepan-6-ol

• ChemBase ID: 403015
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)C2CCC2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CCC1)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c20-16-12-18(11-14-5-2-1-3-6-14)9-10-19(13-16)17(21)15-7-4-8-15/h1-3,5-6,15-16,20H,4,7-13H2
• InChIKey: SEOJBKSWSGHRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-cyclobutanecarbonyl-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-cyclobutanecarbonyl-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-(cyclobutylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52431065
• LogD (pH = 7.4): 1.1571842
• Log P: 1.5826864
• Molar Refractivity: 82.8847 cm^3
• Polarizability: 32.478683 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.58
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3