3-(azocan-1-yl)-N-ethyl-N-(pyridin-4-ylmethyl)propanamide

• ChemBase ID: 615910
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: C(=O)(CCN1CCCCCCC1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CCN1CCCCCCC1)Cc1ccncc1
• InChI: InChI=1S/C18H29N3O/c1-2-21(16-17-8-11-19-12-9-17)18(22)10-15-20-13-6-4-3-5-7-14-20/h8-9,11-12H,2-7,10,13-16H2,1H3
• InChIKey: URJVYSQNOUQLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-ethyl-N-(pyridin-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-ethyl-N-(pyridin-4-ylmethyl)propanamide
• Synonyms: 3-azocan-1-yl-N-ethyl-N-(pyridin-4-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4162085
• LogD (pH = 7.4): -0.41360956
• Log P: 2.1486871
• Molar Refractivity: 90.936 cm^3
• Polarizability: 35.37899 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -2.67
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6