N-[(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 645970
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(noc2c1cccc2)CC(=O)N1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C20H20N4O4/c25-17-12-24(9-7-15(17)22-20(27)13-4-3-8-21-11-13)19(26)10-16-14-5-1-2-6-18(14)28-23-16/h1-6,8,11,15,17,25H,7,9-10,12H2,(H,22,27)/t15-,17-/m1/s1
• InChIKey: ZDBOPPRVLSMGSF-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(1,2-benzisoxazol-3-ylacetyl)-3-hydroxypiperidin-4-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7296295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.00816686
• LogD (pH = 7.4): -0.003155588
• Log P: -0.003091042
• Molar Refractivity: 100.8152 cm^3
• Polarizability: 39.37305 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.03
• LOG S: -3.31
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 4