1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one

• ChemBase ID: 671186
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCc1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c24-19-9-6-17(7-10-19)8-11-21(26)23-13-12-22(15-20(25)16-23)14-18-4-2-1-3-5-18/h1-7,9-10,20,24-25H,8,11-16H2
• InChIKey: ODBHJPDFQDZIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• Synonyms: 1-benzyl-4-[3-(4-hydroxyphenyl)propanoyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.512106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14630228
• LogD (pH = 7.4): 1.850147
• Log P: 2.19509
• Molar Refractivity: 102.1883 cm^3
• Polarizability: 39.723087 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -2.96
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5