3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase ID: 316486
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: C(=O)(Nc1cnccc1)CCNCCC1=CCCCC1
• Canonical SMILES: O=C(Nc1cccnc1)CCNCCC1=CCCCC1
• InChI: InChI=1S/C16H23N3O/c20-16(19-15-7-4-10-18-13-15)9-12-17-11-8-14-5-2-1-3-6-14/h4-5,7,10,13,17H,1-3,6,8-9,11-12H2,(H,19,20)
• InChIKey: USWSOEKZQBFSTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(pyridin-3-yl)propanamide
• Synonyms: 3-[(2-cyclohex-1-en-1-ylethyl)amino]-N-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.674105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4210784
• LogD (pH = 7.4): -0.5398046
• Log P: 1.8140658
• Molar Refractivity: 82.8708 cm^3
• Polarizability: 31.44497 Å^3
• Polar Surface Area: 54.02 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: 2.93
• LOG S: -3.69
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7