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

• ChemBase ID: 358806
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]([C@H](O)C)N)CC1)c1cc(F)ccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F)N)O
• InChI: InChI=1S/C18H23FN4O2/c1-11(24)16(20)18(25)23-7-5-12(6-8-23)17-15(10-21-22-17)13-3-2-4-14(19)9-13/h2-4,9-12,16,24H,5-8,20H2,1H3,(H,21,22)/t11-,16+/m1/s1
• InChIKey: KRRTWJLBGZXFBE-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.907364
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6841154
• LogD (pH = 7.4): 0.009403512
• Log P: 0.63871115
• Molar Refractivity: 93.8555 cm^3
• Polarizability: 36.939556 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: 1.98
• LOG S: -3.42
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4