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

• ChemBase ID: 631655
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)COCc2ccccc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c24-18-12-23(19(25)14-27-13-15-6-2-1-3-7-15)11-9-16(18)22-20(26)17-8-4-5-10-21-17/h1-8,10,16,18,24H,9,11-14H2,(H,22,26)/t16-,18-/m1/s1
• InChIKey: ONLXVUKJRFPDNU-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[2-(benzyloxy)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[2-(benzyloxy)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(benzyloxy)acetyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3294804
• LogD (pH = 7.4): 0.32949713
• Log P: 0.32949743
• Molar Refractivity: 99.3896 cm^3
• Polarizability: 38.409286 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -2.52
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6