(3R,4R)-4-cyclobutyl-1-(5,6-dimethylpyrazin-2-yl)-3-methylpiperidin-4-ol

• ChemBase ID: 414287
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1(c2nc(c(nc2)C)C)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1cnc(c(n1)C)C
• InChI: InChI=1S/C16H25N3O/c1-11-10-19(15-9-17-12(2)13(3)18-15)8-7-16(11,20)14-5-4-6-14/h9,11,14,20H,4-8,10H2,1-3H3/t11-,16+/m1/s1
• InChIKey: FFILACVCFPXZRO-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-1-(5,6-dimethylpyrazin-2-yl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-1-(5,6-dimethylpyrazin-2-yl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-1-(5,6-dimethyl-2-pyrazinyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4489174
• LogD (pH = 7.4): 1.4494338
• Log P: 1.4494405
• Molar Refractivity: 80.2426 cm^3
• Polarizability: 30.780918 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.63
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2