2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 851617
• Molecular Formular: C17H21F2N5O
• Molecular Mass: 349.3783464
• Monoisotopic Mass: 349.17141676
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H21F2N5O/c1-23-9-14(8-20-23)22-17(25)11-24-6-2-3-13(10-24)21-12-4-5-15(18)16(19)7-12/h4-5,7-9,13,21H,2-3,6,10-11H2,1H3,(H,22,25)
• InChIKey: GVMHZYAAEBLLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42348915
• LogD (pH = 7.4): 1.4917077
• Log P: 1.5557821
• Molar Refractivity: 105.1802 cm^3
• Polarizability: 33.931595 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.95
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5