N-{3-[(cyclooctylamino)methyl]-5-(pyrrolidine-1-carbonyl)phenyl}pyridine-2-carboxamide

• ChemBase ID: 637668
• Molecular Formular: C26H34N4O2
• Molecular Mass: 434.57376
• Monoisotopic Mass: 434.26817635
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC1CCCCCCC1)N1CCCC1
• Canonical SMILES: O=C(c1cc(CNC2CCCCCCC2)cc(c1)NC(=O)c1ccccn1)N1CCCC1
• InChI: InChI=1S/C26H34N4O2/c31-25(24-12-6-7-13-27-24)29-23-17-20(19-28-22-10-4-2-1-3-5-11-22)16-21(18-23)26(32)30-14-8-9-15-30/h6-7,12-13,16-18,22,28H,1-5,8-11,14-15,19H2,(H,29,31)
• InChIKey: PMAJFGONUGFDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(cyclooctylamino)methyl]-5-(pyrrolidine-1-carbonyl)phenyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-{3-[(cyclooctylamino)methyl]-5-(pyrrolidine-1-carbonyl)phenyl}pyridine-2-carboxamide
• Synonyms: N-[3-[(cyclooctylamino)methyl]-5-(1-pyrrolidinylcarbonyl)phenyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0628978
• LogD (pH = 7.4): 2.3596842
• Log P: 4.183855
• Molar Refractivity: 128.9396 cm^3
• Polarizability: 48.88097 Å^3
• Polar Surface Area: 74.33 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: 4.0
• LOG S: -5.69
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6