4-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 356233
• Molecular Formular: C24H23FN4O
• Molecular Mass: 402.4640232
• Monoisotopic Mass: 402.1855896
• SMILES: n1c(ncc(c1C1CCN(C(=O)c2cc(F)ccc2)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)c1cccc(c1)F)c1cccnc1
• InChI: InChI=1S/C24H23FN4O/c1-2-5-19-16-27-23(20-7-4-11-26-15-20)28-22(19)17-9-12-29(13-10-17)24(30)18-6-3-8-21(25)14-18/h2-8,11,14-17H,9-10,12-13H2,1H3/b5-2+
• InChIKey: VSRDDHBHGGTGQU-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 4-[1-(3-fluorobenzoyl)piperidin-4-yl]-5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidine
• Synonyms: 4-[1-(3-fluorobenzoyl)-4-piperidinyl]-5-[(1E)-1-propen-1-yl]-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1773334
• LogD (pH = 7.4): 4.1860204
• Log P: 4.1861324
• Molar Refractivity: 126.8122 cm^3
• Polarizability: 43.82926 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -6.18
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4