2-(azepan-1-yl)-2-[4-(3-hydroxypropyl)phenyl]acetic acid

• ChemBase ID: 860187
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CCCO)CCCCCC1
• Canonical SMILES: OCCCc1ccc(cc1)C(C(=O)O)N1CCCCCC1
• InChI: InChI=1S/C17H25NO3/c19-13-5-6-14-7-9-15(10-8-14)16(17(20)21)18-11-3-1-2-4-12-18/h7-10,16,19H,1-6,11-13H2,(H,20,21)
• InChIKey: BNJJZHFRGOZJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-[4-(3-hydroxypropyl)phenyl]acetic acid
• IUPAC Traditional name: azepan-1-yl[4-(3-hydroxypropyl)phenyl]acetic acid
• Synonyms: azepan-1-yl[4-(3-hydroxypropyl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7018872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13471912
• LogD (pH = 7.4): 0.13437855
• Log P: 0.13474742
• Molar Refractivity: 83.3455 cm^3
• Polarizability: 32.428497 Å^3
• Polar Surface Area: 60.77 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: 2.83
• LOG S: -5.81
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6