N-(4-fluoro-2-methylphenyl)-3-{1-[3-(pyridin-2-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 617947
• Molecular Formular: C23H28FN3O2
• Molecular Mass: 397.4857232
• Monoisotopic Mass: 397.21655537
• SMILES: N1(C(=O)CCc2ncccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C23H28FN3O2/c1-17-15-19(24)8-10-21(17)26-22(28)11-7-18-5-4-14-27(16-18)23(29)12-9-20-6-2-3-13-25-20/h2-3,6,8,10,13,15,18H,4-5,7,9,11-12,14,16H2,1H3,(H,26,28)
• InChIKey: TWMFNKHRDVUSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(pyridin-2-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(pyridin-2-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(2-pyridinyl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.180716
• LogD (pH = 7.4): 3.2262604
• Log P: 3.2268755
• Molar Refractivity: 112.0174 cm^3
• Polarizability: 42.381966 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -5.87
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7