1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 624588
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H25N5O3/c1-16(24)3-6-21(11-13(16)22)14(23)12-19-7-9-20(10-8-19)15-17-4-2-5-18-15/h2,4-5,13,22,24H,3,6-12H2,1H3/t13-,16+/m0/s1
• InChIKey: VLSCCUGHAHUCTQ-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: (3S*,4R*)-4-methyl-1-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466482
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8925797
• LogD (pH = 7.4): -1.3057361
• Log P: -1.2895807
• Molar Refractivity: 90.3068 cm^3
• Polarizability: 34.349712 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.26
• LOG S: -3.18
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 3