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

• ChemBase ID: 718233
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: C(=O)(CCN1CCCCCCC1)NCCCc1cnccc1
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCCCc1cccnc1
• InChI: InChI=1S/C18H29N3O/c22-18(10-15-21-13-4-2-1-3-5-14-21)20-12-7-9-17-8-6-11-19-16-17/h6,8,11,16H,1-5,7,9-10,12-15H2,(H,20,22)
• InChIKey: CJFIHWMMZAFRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-[3-(pyridin-3-yl)propyl]propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-[3-(pyridin-3-yl)propyl]propanamide
• Synonyms: 3-azocan-1-yl-N-(3-pyridin-3-ylpropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.937089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2605221
• LogD (pH = 7.4): -0.35362068
• Log P: 2.301433
• Molar Refractivity: 90.6467 cm^3
• Polarizability: 35.381374 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -2.53
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7