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

• ChemBase ID: 534939
• Molecular Formular: C17H17ClN4O4
• Molecular Mass: 376.79428
• Monoisotopic Mass: 376.09383272
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H17ClN4O4/c18-11-7-10(1-2-14(11)23)17(26)22-6-3-12(15(24)9-22)21-16(25)13-8-19-4-5-20-13/h1-2,4-5,7-8,12,15,23-24H,3,6,9H2,(H,21,25)/t12-,15-/m1/s1
• InChIKey: NNKLVWCEYNNQNE-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.953837
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.29876906
• LogD (pH = 7.4): -0.8538434
• Log P: -0.28387278
• Molar Refractivity: 93.6229 cm^3
• Polarizability: 35.54976 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.59
• LOG S: -2.17
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3