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

• ChemBase ID: 579450
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H27FN4O2/c1-15-23-12-18(20(27)24-15)21(28)25(2)13-16-6-5-10-26(14-16)11-9-17-7-3-4-8-19(17)22/h3-4,7-8,12,16H,5-6,9-11,13-14H2,1-2H3,(H,23,24,27)
• InChIKey: SSQZSQGYIRAFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.175972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5987462
• LogD (pH = 7.4): 0.10721649
• Log P: 0.9931676
• Molar Refractivity: 106.7939 cm^3
• Polarizability: 40.52217 Å^3
• Polar Surface Area: 65.01 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: 0.97
• LOG S: -2.85
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6