(3S,4R)-1-(5-methylpyrazine-2-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 367965
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C16H19N3O2S/c1-10-4-6-22-15(10)12-3-5-19(9-14(12)20)16(21)13-8-17-11(2)7-18-13/h4,6-8,12,14,20H,3,5,9H2,1-2H3/t12-,14-/m1/s1
• InChIKey: OPBJNKUGULIZDK-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-methylpyrazine-2-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(5-methylpyrazine-2-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(5-methylpyrazin-2-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0536546
• LogD (pH = 7.4): 1.0536559
• Log P: 1.053656
• Molar Refractivity: 84.8919 cm^3
• Polarizability: 32.283333 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.23
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2