N-(2-fluoro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 654172
• Molecular Formular: C17H25FN4O
• Molecular Mass: 320.4050032
• Monoisotopic Mass: 320.20123966
• SMILES: C(=O)(N1CC(N2CCN(CC2)C)CC1)Nc1c(cc(cc1)C)F
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)C(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C17H25FN4O/c1-13-3-4-16(15(18)11-13)19-17(23)22-6-5-14(12-22)21-9-7-20(2)8-10-21/h3-4,11,14H,5-10,12H2,1-2H3,(H,19,23)
• InChIKey: IAJCMQXQXGBLHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-fluoro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(2-fluoro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5560255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81236595
• LogD (pH = 7.4): 0.96184117
• Log P: 1.794852
• Molar Refractivity: 91.2845 cm^3
• Polarizability: 34.099716 Å^3
• Polar Surface Area: 38.82 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: 0.31
• LOG S: -3.11
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 2