1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 501403
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: n1(nc(cc1C)C)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCn1nc(cc1C)C
• InChI: InChI=1S/C14H23N3O3/c1-10-8-11(2)17(15-10)6-4-13(19)16-7-5-14(3,20)12(18)9-16/h8,12,18,20H,4-7,9H2,1-3H3/t12-,14+/m0/s1
• InChIKey: QMHHZTJPZAFQBA-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• Synonyms: (3S*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0072464
• LogD (pH = 7.4): -1.0042541
• Log P: -1.0042155
• Molar Refractivity: 86.5618 cm^3
• Polarizability: 28.999002 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: 0.22
• LOG S: -2.75
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3