(2S,3R)-2-amino-3-hydroxy-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 780398
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]([C@H](O)C)N)CC1)c1c(C)cccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C)N)O
• InChI: InChI=1S/C19H26N4O2/c1-12-5-3-4-6-15(12)16-11-21-22-18(16)14-7-9-23(10-8-14)19(25)17(20)13(2)24/h3-6,11,13-14,17,24H,7-10,20H2,1-2H3,(H,21,22)/t13-,17+/m1/s1
• InChIKey: PQPAIUGCLLRJPW-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-hydroxy-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-3-hydroxy-1-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}butan-1-one
• Synonyms: (2R,3S)-3-amino-4-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.192178
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3133965
• LogD (pH = 7.4): 0.38012302
• Log P: 1.0094306
• Molar Refractivity: 98.6803 cm^3
• Polarizability: 39.05107 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.41
• LOG S: -3.75
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4