4-cyclopentyl-N-(3-fluoro-4-methylphenyl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 492645
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1cc(c(cc1)C)F
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H22FN3O2/c1-12-6-7-13(10-15(12)18)19-17(23)20-8-9-21(16(22)11-20)14-4-2-3-5-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H,19,23)
• InChIKey: SSVDKARAUYILRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-(3-fluoro-4-methylphenyl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 4-cyclopentyl-N-(3-fluoro-4-methylphenyl)-3-oxopiperazine-1-carboxamide
• Synonyms: 4-cyclopentyl-N-(3-fluoro-4-methylphenyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.191919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.282456
• LogD (pH = 7.4): 2.2824552
• Log P: 2.282456
• Molar Refractivity: 86.7931 cm^3
• Polarizability: 32.299732 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.19
• LOG S: -3.4
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2