N-{2-[(1E)-pent-1-en-1-yl]pyridin-3-yl}cyclopropanecarboxamide

• ChemBase ID: 406088
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: C(=O)(Nc1c(nccc1)/C=C/CCC)C1CC1
• Canonical SMILES: CCC/C=C/c1ncccc1NC(=O)C1CC1
• InChI: InChI=1S/C14H18N2O/c1-2-3-4-6-12-13(7-5-10-15-12)16-14(17)11-8-9-11/h4-7,10-11H,2-3,8-9H2,1H3,(H,16,17)/b6-4+
• InChIKey: XOFYMNAXDLYJGO-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1E)-pent-1-en-1-yl]pyridin-3-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[(1E)-pent-1-en-1-yl]pyridin-3-yl}cyclopropanecarboxamide
• Synonyms: N-{2-[(1E)-pent-1-en-1-yl]pyridin-3-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9938624
• LogD (pH = 7.4): 3.018882
• Log P: 3.0192156
• Molar Refractivity: 70.278 cm^3
• Polarizability: 26.308855 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.16
• LOG S: -3.58
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5