N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 862286
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc3c(OCCO3)cc2)CC1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H23N3O4/c24-17-13-23(12-14-3-4-18-19(10-14)27-9-8-26-18)7-5-16(17)22-20(25)15-2-1-6-21-11-15/h1-4,6,10-11,16-17,24H,5,7-9,12-13H2,(H,22,25)/t16-,17-/m1/s1
• InChIKey: NMDKVJWUXRRQDE-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-hydroxypiperidin-4-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.502868
• LogD (pH = 7.4): 0.099069975
• Log P: 0.40400684
• Molar Refractivity: 99.9944 cm^3
• Polarizability: 38.649223 Å^3
• Polar Surface Area: 83.92 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: 0.29
• LOG S: -3.45
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6