6-butyl-2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 527687
• Molecular Formular: C20H26FN3O
• Molecular Mass: 343.4383432
• Monoisotopic Mass: 343.20599069
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCC(CC2)F)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(CC1)F
• InChI: InChI=1S/C20H26FN3O/c1-2-3-4-18-13-19(25)23-20(22-18)16-7-5-15(6-8-16)14-24-11-9-17(21)10-12-24/h5-8,13,17H,2-4,9-12,14H2,1H3,(H,22,23,25)
• InChIKey: ZATDSJGIFXHQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-butyl-2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-butyl-2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.189385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18448624
• LogD (pH = 7.4): 1.91643
• Log P: 2.7528188
• Molar Refractivity: 100.1402 cm^3
• Polarizability: 37.533676 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -4.79
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6