(3S,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 772419
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C14H21N3O3/c1-14(20)6-7-17(9-11(14)18)13(19)10-4-5-12(15-8-10)16(2)3/h4-5,8,11,18,20H,6-7,9H2,1-3H3/t11-,14+/m0/s1
• InChIKey: NDBCUHSSHDBKQU-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.436002
• LogD (pH = 7.4): -0.3370237
• Log P: -0.33559123
• Molar Refractivity: 76.9746 cm^3
• Polarizability: 28.687292 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.24
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 2