(2R)-2-amino-1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 549645
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H](N)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)[C@H](N)C
• InChI: InChI=1S/C17H21FN4O/c1-11(19)17(23)22-7-5-12(6-8-22)16-15(10-20-21-16)13-3-2-4-14(18)9-13/h2-4,9-12H,5-8,19H2,1H3,(H,20,21)/t11-/m1/s1
• InChIKey: HMMMMYPXCWGUDW-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: ((1R)-2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-methyl-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3811566
• LogD (pH = 7.4): 0.24847427
• Log P: 1.2690461
• Molar Refractivity: 87.893 cm^3
• Polarizability: 34.47075 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.18
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3