3-chloro-6-(4-phenyl-1,4-diazepan-1-yl)pyridine-2-carboxylic acid

• ChemBase ID: 854817
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: n1c(C(=O)O)c(ccc1N1CCN(c2ccccc2)CCC1)Cl
• Canonical SMILES: OC(=O)c1nc(ccc1Cl)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H18ClN3O2/c18-14-7-8-15(19-16(14)17(22)23)21-10-4-9-20(11-12-21)13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2,(H,22,23)
• InChIKey: LMAJDOBJTRGTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(4-phenyl-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-(4-phenyl-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-(4-phenyl-1,4-diazepan-1-yl)-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1500373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2002983
• LogD (pH = 7.4): 0.7677138
• Log P: 2.371324
• Molar Refractivity: 91.7462 cm^3
• Polarizability: 34.02945 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -3.78
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3