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

• ChemBase ID: 716656
• Molecular Formular: C19H23F2N3O2
• Molecular Mass: 363.4016264
• Monoisotopic Mass: 363.17583343
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23F2N3O2/c1-12-15(18(25)23-19(26)22-12)11-24-8-2-3-14(10-24)5-4-13-6-7-16(20)17(21)9-13/h6-7,9,14H,2-5,8,10-11H2,1H3,(H2,22,23,25,26)
• InChIKey: CXMBCHWYZDGZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6080147
• LogD (pH = 7.4): 0.8596982
• Log P: 2.2901313
• Molar Refractivity: 95.9904 cm^3
• Polarizability: 35.83005 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.04
• LOG S: -5.3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5