1-(2,6-difluoro-3-methylbenzoyl)-2-(pyrrolidine-1-carbonyl)piperazine

• ChemBase ID: 575736
• Molecular Formular: C17H21F2N3O2
• Molecular Mass: 337.3643464
• Monoisotopic Mass: 337.16018337
• SMILES: C(=O)(N1C(C(=O)N2CCCC2)CNCC1)c1c(c(ccc1F)C)F
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1c(F)ccc(c1F)C)N1CCCC1
• InChI: InChI=1S/C17H21F2N3O2/c1-11-4-5-12(18)14(15(11)19)17(24)22-9-6-20-10-13(22)16(23)21-7-2-3-8-21/h4-5,13,20H,2-3,6-10H2,1H3
• InChIKey: FHIUPQCXVFMHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluoro-3-methylbenzoyl)-2-(pyrrolidine-1-carbonyl)piperazine
• IUPAC Traditional name: 1-(2,6-difluoro-3-methylbenzoyl)-2-(pyrrolidine-1-carbonyl)piperazine
• Synonyms: 1-(2,6-difluoro-3-methylbenzoyl)-2-(1-pyrrolidinylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.838974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30123538
• LogD (pH = 7.4): 1.1040417
• Log P: 1.2702817
• Molar Refractivity: 86.1457 cm^3
• Polarizability: 32.22817 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: 3
• H Donor: 1
• Log P: -0.22
• LOG S: -2.78
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2