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

• ChemBase ID: 750172
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c12c(CN3C[C@H]([C@H](NC(=O)c4cnccc4)CC3)O)cccc1non2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H19N5O3/c24-16-11-23(10-13-3-1-5-15-17(13)22-26-21-15)8-6-14(16)20-18(25)12-4-2-7-19-9-12/h1-5,7,9,14,16,24H,6,8,10-11H2,(H,20,25)/t14-,16-/m1/s1
• InChIKey: ZMMWRLASBWATRT-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.0864694
• LogD (pH = 7.4): -0.3410722
• Log P: 0.240897
• Molar Refractivity: 95.1138 cm^3
• Polarizability: 36.97726 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.735836
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.1
• LOG S: -3.17
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7