1-cyclohexyl-N-{3-[(pyridin-3-yl)amino]propyl}piperidine-4-carboxamide

• ChemBase ID: 374840
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1(CCC(C(=O)NCCCNc2cnccc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCCNc1cccnc1
• InChI: InChI=1S/C20H32N4O/c25-20(23-13-5-12-22-18-6-4-11-21-16-18)17-9-14-24(15-10-17)19-7-2-1-3-8-19/h4,6,11,16-17,19,22H,1-3,5,7-10,12-15H2,(H,23,25)
• InChIKey: GYEJPKJHISCAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-{3-[(pyridin-3-yl)amino]propyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-[3-(pyridin-3-ylamino)propyl]piperidine-4-carboxamide
• Synonyms: 1-cyclohexyl-N-[3-(3-pyridinylamino)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.181663
• LogD (pH = 7.4): -1.0525093
• Log P: 1.5960704
• Molar Refractivity: 103.0944 cm^3
• Polarizability: 39.472836 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.35
• LOG S: -2.87
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7