N-[(3R,4R)-1-(2-cyclopentylacetyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 626182
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(=O)CC2CCCC2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)CC1CCCC1
• InChI: InChI=1S/C17H24N4O3/c22-15-11-21(16(23)9-12-3-1-2-4-12)8-5-13(15)20-17(24)14-10-18-6-7-19-14/h6-7,10,12-13,15,22H,1-5,8-9,11H2,(H,20,24)/t13-,15-/m1/s1
• InChIKey: FAFGDMASACDPCD-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(2-cyclopentylacetyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(2-cyclopentylacetyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(cyclopentylacetyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5809925
• LogD (pH = 7.4): -0.58099186
• Log P: -0.5809915
• Molar Refractivity: 87.343 cm^3
• Polarizability: 33.903164 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: 0.34
• LOG S: -3.22
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4