N-[(3R,4R)-3-hydroxy-1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 610531
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C18H20N4O3S/c1-26-13-4-2-12(3-5-13)18(25)22-9-6-14(16(23)11-22)21-17(24)15-10-19-7-8-20-15/h2-5,7-8,10,14,16,23H,6,9,11H2,1H3,(H,21,24)/t14-,16-/m1/s1
• InChIKey: JQLDCLGSHLZVDK-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[4-(methylthio)benzoyl]piperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.043864626
• LogD (pH = 7.4): 0.04386469
• Log P: 0.043865006
• Molar Refractivity: 99.5961 cm^3
• Polarizability: 37.830193 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.14
• LOG S: -3.11
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4