3-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(3-methylphenyl)propanamide

• ChemBase ID: 580742
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)C1CCCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C22H32N2O2/c1-17-6-5-9-20(16-17)23-21(25)11-10-18-12-14-24(15-13-18)22(26)19-7-3-2-4-8-19/h5-6,9,16,18-19H,2-4,7-8,10-15H2,1H3,(H,23,25)
• InChIKey: KKNBWXRNYMJOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(3-methylphenyl)propanamide
• Synonyms: 3-[1-(cyclohexylcarbonyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.184569
• LogD (pH = 7.4): 4.18457
• Log P: 4.1845703
• Molar Refractivity: 106.338 cm^3
• Polarizability: 40.664833 Å^3
• Polar Surface Area: 49.41 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: 3.5
• LOG S: -5.61
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5