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

• ChemBase ID: 696032
• Molecular Formular: C22H21F2N3O
• Molecular Mass: 381.4184464
• Monoisotopic Mass: 381.16526875
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)F)c1cc(CN2CCC(CC2)F)ccc1
• Canonical SMILES: FC1CCN(CC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C22H21F2N3O/c23-18-6-4-16(5-7-18)20-13-21(28)26-22(25-20)17-3-1-2-15(12-17)14-27-10-8-19(24)9-11-27/h1-7,12-13,19H,8-11,14H2,(H,25,26,28)
• InChIKey: HAZXOSCKJNVPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.755884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18711662
• LogD (pH = 7.4): 1.9313427
• Log P: 2.3458247
• Molar Refractivity: 106.4946 cm^3
• Polarizability: 39.493565 Å^3
• Polar Surface Area: 44.7 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: 3.79
• LOG S: -5.21
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4