6-(cyclobutylamino)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 633481
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(NC2CCC2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)NC1CCC1
• InChI: InChI=1S/C20H25N3O2/c1-25-18-10-7-15(8-11-18)4-3-13-21-20(24)16-9-12-19(22-14-16)23-17-5-2-6-17/h7-12,14,17H,2-6,13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: LHMOHCDQRUPUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclobutylamino)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(cyclobutylamino)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(cyclobutylamino)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9840546
• LogD (pH = 7.4): 3.1054804
• Log P: 3.1072903
• Molar Refractivity: 100.6275 cm^3
• Polarizability: 37.67382 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.25
• LOG S: -5.3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 8