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

• ChemBase ID: 641942
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N6O3/c26-16-11-25(8-5-14(16)24-19(28)15-10-20-6-7-21-15)18(27)9-17-22-12-3-1-2-4-13(12)23-17/h1-4,6-7,10,14,16,26H,5,8-9,11H2,(H,22,23)(H,24,28)/t14-,16-/m1/s1
• InChIKey: ULUWUKQZJDYVGY-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(1H-benzimidazol-2-ylacetyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.619452
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1065193
• LogD (pH = 7.4): -0.9429928
• Log P: -0.9403837
• Molar Refractivity: 99.2763 cm^3
• Polarizability: 39.29912 Å^3
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.3
• LOG S: -3.03
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 4