2-[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 429729
• Molecular Formular: C25H24N2O3
• Molecular Mass: 400.46966
• Monoisotopic Mass: 400.17869264
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(c2c(C(=O)O)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccccc1C(=O)O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C25H24N2O3/c28-24(27-15-6-9-19(14-16-27)18-7-2-1-3-8-18)20-12-13-23(26-17-20)21-10-4-5-11-22(21)25(29)30/h1-5,7-8,10-13,17,19H,6,9,14-16H2,(H,29,30)
• InChIKey: WYBZSALMYPKMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 2-[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]benzoic acid
• Synonyms: 2-{5-[(4-phenylazepan-1-yl)carbonyl]pyridin-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4576664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.371422
• LogD (pH = 7.4): 1.0569277
• Log P: 4.230086
• Molar Refractivity: 116.1799 cm^3
• Polarizability: 45.469242 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.81
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4