N-[(2-fluorophenyl)methyl]-3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 849287
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)c1c(ncnc1)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H25FN4O2/c1-15-18(12-23-14-25-15)21(28)26-10-4-5-16(13-26)8-9-20(27)24-11-17-6-2-3-7-19(17)22/h2-3,6-7,12,14,16H,4-5,8-11,13H2,1H3,(H,24,27)
• InChIKey: DVVXVNWIBVDSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-fluorobenzyl)-3-{1-[(4-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5472187
• LogD (pH = 7.4): 1.5472407
• Log P: 1.5472411
• Molar Refractivity: 105.2145 cm^3
• Polarizability: 39.476913 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -2.51
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6