N-[(4-hydroxyazepan-4-yl)methyl]-2-[4-(hydroxymethyl)phenyl]acetamide

• ChemBase ID: 464223
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(NCC1(CCNCCC1)O)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C16H24N2O3/c19-11-14-4-2-13(3-5-14)10-15(20)18-12-16(21)6-1-8-17-9-7-16/h2-5,17,19,21H,1,6-12H2,(H,18,20)
• InChIKey: GMLRRPGJPHKJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-2-[4-(hydroxymethyl)phenyl]acetamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-2-[4-(hydroxymethyl)phenyl]acetamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-2-[4-(hydroxymethyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.255207
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.551779
• LogD (pH = 7.4): -2.702815
• Log P: -0.34483466
• Molar Refractivity: 81.8833 cm^3
• Polarizability: 31.982616 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.0
• LOG S: -1.79
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5