N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 721269
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)c(=O)[nH]cnc1
• Canonical SMILES: CCN(C(=O)c1cnc[nH]c1=O)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O2/c1-2-26(21(28)19-12-23-15-24-20(19)27)14-17-6-4-9-25(13-17)10-8-16-5-3-7-18(22)11-16/h3,5,7,11-12,15,17H,2,4,6,8-10,13-14H2,1H3,(H,23,24,27)
• InChIKey: XOXZQRHJGSXCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.273046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.277731
• LogD (pH = 7.4): 0.4354341
• Log P: 1.3579628
• Molar Refractivity: 107.052 cm^3
• Polarizability: 40.520836 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.78
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 7