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

• ChemBase ID: 644260
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(oc2c(c1)cccc2)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H21N3O3/c24-18-13-23(12-15-11-14-5-1-2-7-19(14)26-15)10-8-16(18)22-20(25)17-6-3-4-9-21-17/h1-7,9,11,16,18,24H,8,10,12-13H2,(H,22,25)/t16-,18-/m1/s1
• InChIKey: BZJGARHKMXHFPF-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0760309
• LogD (pH = 7.4): 0.6836799
• Log P: 1.3558491
• Molar Refractivity: 97.3836 cm^3
• Polarizability: 38.701347 Å^3
• Polar Surface Area: 78.6 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: 0.86
• LOG S: -2.5
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4