4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-phenylpiperazin-2-one

• ChemBase ID: 468716
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C21H25N5O2/c1-16-18(14-22-21(23-16)24-10-6-3-7-11-24)20(28)25-12-13-26(19(27)15-25)17-8-4-2-5-9-17/h2,4-5,8-9,14H,3,6-7,10-13,15H2,1H3
• InChIKey: LCOIQDRWWIFGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-phenylpiperazin-2-one
• Synonyms: 4-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291774
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7202985
• LogD (pH = 7.4): 1.72111
• Log P: 1.7211204
• Molar Refractivity: 108.211 cm^3
• Polarizability: 40.198536 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -3.69
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3