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

• ChemBase ID: 714122
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(C(=O)CCc2ccncc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCc1ccncc1
• InChI: InChI=1S/C14H20N2O3/c1-14(19)6-9-16(10-12(14)17)13(18)3-2-11-4-7-15-8-5-11/h4-5,7-8,12,17,19H,2-3,6,9-10H2,1H3/t12-,14+/m0/s1
• InChIKey: XFORZQNRRPPHBF-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7299243
• LogD (pH = 7.4): -0.6150999
• Log P: -0.61335856
• Molar Refractivity: 70.8849 cm^3
• Polarizability: 27.741055 Å^3
• Polar Surface Area: 73.66 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: -0.23
• LOG S: -0.94
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3