5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 477783
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24FN3O2/c1-13-16(18(24)22-19(25)21-13)12-23-10-4-5-14(11-23)8-9-15-6-2-3-7-17(15)20/h2-3,6-7,14H,4-5,8-12H2,1H3,(H2,21,22,24,25)
• InChIKey: XBBPAUVRVXFTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.08
• LOG S: -5.2
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.72713494
• LogD (pH = 7.4): 0.7761382
• Log P: 2.1569183
• Molar Refractivity: 95.774 cm^3
• Polarizability: 36.11153 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.026919
• H Acceptors: 3