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

• ChemBase ID: 371557
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(oc2c(c1)cccc2)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H21N3O3/c24-18-13-23(12-16-11-15-3-1-2-4-19(15)26-16)10-7-17(18)22-20(25)14-5-8-21-9-6-14/h1-6,8-9,11,17-18,24H,7,10,12-13H2,(H,22,25)/t17-,18-/m1/s1
• InChIKey: NZLFDLZOZKXKCH-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4937491
• LogD (pH = 7.4): 0.27252743
• Log P: 0.96999884
• Molar Refractivity: 97.7556 cm^3
• Polarizability: 38.695705 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: 0.68
• LOG S: -2.34
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4