3-(1-cyclopentanecarbonylpiperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 839318
• Molecular Formular: C21H29FN2O2
• Molecular Mass: 360.4655632
• Monoisotopic Mass: 360.2213064
• SMILES: N1(C(=O)C2CCCC2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H29FN2O2/c1-15-13-18(22)9-10-19(15)23-20(25)11-8-16-5-4-12-24(14-16)21(26)17-6-2-3-7-17/h9-10,13,16-17H,2-8,11-12,14H2,1H3,(H,23,25)
• InChIKey: YCWOHMTZUUMXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentanecarbonylpiperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-(1-cyclopentanecarbonylpiperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide
• Synonyms: 3-[1-(cyclopentylcarbonyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9606557
• LogD (pH = 7.4): 3.9606571
• Log P: 3.9606571
• Molar Refractivity: 101.8764 cm^3
• Polarizability: 38.487312 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: 2.69
• LOG S: -5.44
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5