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

• ChemBase ID: 658900
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: N1(C(=O)Cc2sccc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)Cc1cccs1
• InChI: InChI=1S/C16H18N4O3S/c21-14-10-20(15(22)8-11-2-1-7-24-11)6-3-12(14)19-16(23)13-9-17-4-5-18-13/h1-2,4-5,7,9,12,14,21H,3,6,8,10H2,(H,19,23)/t12-,14-/m1/s1
• InChIKey: CMNYDKDGFITQLH-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(2-thienylacetyl)piperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69130564
• LogD (pH = 7.4): -0.6913057
• Log P: -0.6913054
• Molar Refractivity: 87.7785 cm^3
• Polarizability: 33.715054 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: -0.3
• LOG S: -2.78
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4