5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 658491
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H22FN3O2/c1-13-21-11-17(18(24)22-13)19(25)23-10-2-3-15(12-23)5-4-14-6-8-16(20)9-7-14/h6-9,11,15H,2-5,10,12H2,1H3,(H,21,22,24)
• InChIKey: ZDSBTYGWQJWZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.010824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.099429
• LogD (pH = 7.4): 2.0902503
• Log P: 2.099551
• Molar Refractivity: 93.1666 cm^3
• Polarizability: 35.321487 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.29
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4