5-{[4-(dimethylamino)azepan-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase ID: 759514
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(N(C)C)CCC1)O
• Canonical SMILES: CN(C1CCCN(CC1)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C16H24N2O3/c1-17(2)13-4-3-8-18(9-7-13)11-12-5-6-15(19)14(10-12)16(20)21/h5-6,10,13,19H,3-4,7-9,11H2,1-2H3,(H,20,21)
• InChIKey: IXGPAJVZEADIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(dimethylamino)azepan-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-{[4-(dimethylamino)azepan-1-yl]methyl}-2-hydroxybenzoic acid
• Synonyms: 5-{[4-(dimethylamino)-1-azepanyl]methyl}-2-hydroxybenzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -2.63

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.2648962
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0992897
• LogD (pH = 7.4): -0.53745556
• Log P: -0.29714075
• Molar Refractivity: 83.9335 cm^3
• Polarizability: 32.15211 Å^3
• Polar Surface Area: 64.01 Å^2