1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 543443
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: N1(C(=O)CCn2nc(cc2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCn1ccc(n1)C
• InChI: InChI=1S/C13H21N3O3/c1-10-3-6-16(14-10)7-4-12(18)15-8-5-13(2,19)11(17)9-15/h3,6,11,17,19H,4-5,7-9H2,1-2H3/t11-,13+/m0/s1
• InChIKey: DNJQEJZRJWCJRJ-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• Synonyms: (3S*,4R*)-4-methyl-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2048517
• LogD (pH = 7.4): -1.2037908
• Log P: -1.2037768
• Molar Refractivity: 81.4121 cm^3
• Polarizability: 27.24365 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.24
• LOG S: -2.25
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3