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

• ChemBase ID: 677257
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)c1cnc(nc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C21H25FN4O2/c1-15-23-13-18(14-24-15)21(28)26-10-8-16(9-11-26)4-7-20(27)25-12-17-2-5-19(22)6-3-17/h2-3,5-6,13-14,16H,4,7-12H2,1H3,(H,25,27)
• InChIKey: SZDGPOXQMGCDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7897854
• LogD (pH = 7.4): 1.7898035
• Log P: 1.7898039
• Molar Refractivity: 105.3244 cm^3
• Polarizability: 39.477856 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: 0.24
• LOG S: -3.52
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6