1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase ID: 729414
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1(C(C(=O)Nc2cnc(cc2)C)CNCC1)C(=O)Cc1c(cc(cc1)F)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)C1CNCCN1C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C20H23FN4O2/c1-13-9-16(21)5-4-15(13)10-19(26)25-8-7-22-12-18(25)20(27)24-17-6-3-14(2)23-11-17/h3-6,9,11,18,22H,7-8,10,12H2,1-2H3,(H,24,27)
• InChIKey: SEEDSUMQQAQXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• Synonyms: 1-[(4-fluoro-2-methylphenyl)acetyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.283181
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27607587
• LogD (pH = 7.4): 1.241387
• Log P: 1.4095378
• Molar Refractivity: 101.536 cm^3
• Polarizability: 38.32488 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.8
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4