(3S,4R)-4-methyl-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-3,4-diol

• ChemBase ID: 666354
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C16H19N3O3/c1-16(22)5-6-19(10-14(16)20)15(21)12-4-2-3-11(7-12)13-8-17-18-9-13/h2-4,7-9,14,20,22H,5-6,10H2,1H3,(H,17,18)/t14-,16+/m0/s1
• InChIKey: KLYQDBPYBFODHG-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-4-methyl-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-3,4-diol
• Synonyms: (3S*,4R*)-4-methyl-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.431459
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13090628
• LogD (pH = 7.4): 0.13098773
• Log P: 0.13098918
• Molar Refractivity: 83.213 cm^3
• Polarizability: 32.47539 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.13
• LOG S: -2.6
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 2