N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 616461
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: N(C(=O)CCc1ccncc1)C(C1=CCCCC1)C
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCc1ccncc1
• InChI: InChI=1S/C16H22N2O/c1-13(15-5-3-2-4-6-15)18-16(19)8-7-14-9-11-17-12-10-14/h5,9-13H,2-4,6-8H2,1H3,(H,18,19)
• InChIKey: KCJLCJNQZZMDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.562073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3412905
• LogD (pH = 7.4): 2.4561152
• Log P: 2.4578564
• Molar Refractivity: 77.4654 cm^3
• Polarizability: 29.929564 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: 2.4
• LOG S: -1.83
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5