N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 456083
• Molecular Formular: C21H26F2N4O2
• Molecular Mass: 404.4535464
• Monoisotopic Mass: 404.20238253
• SMILES: n1(CC(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)nccc1C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C21H26F2N4O2/c1-15-8-9-25-27(15)14-21(29)26-10-2-3-16(13-26)5-7-20(28)24-12-17-4-6-18(22)19(23)11-17/h4,6,8-9,11,16H,2-3,5,7,10,12-14H2,1H3,(H,24,28)
• InChIKey: HNQSWSAILUNTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(5-methylpyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.81

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.130398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9295821
• LogD (pH = 7.4): 1.9299009
• Log P: 1.9299049
• Molar Refractivity: 117.0566 cm^3
• Polarizability: 39.844353 Å^3
• Polar Surface Area: 67.23 Å^2