3-(azocan-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}propanamide

• ChemBase ID: 783717
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: C(=O)(CCN1CCCCCCC1)NCCCNc1cnccc1
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCCCNc1cccnc1
• InChI: InChI=1S/C18H30N4O/c23-18(9-15-22-13-4-2-1-3-5-14-22)21-12-7-11-20-17-8-6-10-19-16-17/h6,8,10,16,20H,1-5,7,9,11-15H2,(H,21,23)
• InChIKey: FFDGDMUYHUUUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-[3-(pyridin-3-ylamino)propyl]propanamide
• Synonyms: 3-azocan-1-yl-N-[3-(pyridin-3-ylamino)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.984334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6005096
• LogD (pH = 7.4): -1.4819227
• Log P: 1.1781887
• Molar Refractivity: 95.8263 cm^3
• Polarizability: 36.517815 Å^3
• Polar Surface Area: 57.26 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: 3.56
• LOG S: -4.56
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8