2-(3-aminoazepan-1-yl)-6-phenylpyridine-3-carboxylic acid

• ChemBase ID: 525882
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c19-14-8-4-5-11-21(12-14)17-15(18(22)23)9-10-16(20-17)13-6-2-1-3-7-13/h1-3,6-7,9-10,14H,4-5,8,11-12,19H2,(H,22,23)
• InChIKey: PYMNOYVOEMPBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminoazepan-1-yl)-6-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(3-aminoazepan-1-yl)-6-phenylpyridine-3-carboxylic acid
• Synonyms: 2-(3-aminoazepan-1-yl)-6-phenylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4448502
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.96032596
• LogD (pH = 7.4): 0.99755263
• Log P: 0.99761146
• Molar Refractivity: 90.4256 cm^3
• Polarizability: 35.703644 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.32
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3