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

• ChemBase ID: 716810
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H25N3O4/c25-16-8-11-24(12-9-16)20-6-5-15(13-23-20)21(26)22-10-7-17-14-27-18-3-1-2-4-19(18)28-17/h1-6,13,16-17,25H,7-12,14H2,(H,22,26)
• InChIKey: JKZGWRFULQRWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.509584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1956872
• LogD (pH = 7.4): 1.2837744
• Log P: 1.285031
• Molar Refractivity: 105.9246 cm^3
• Polarizability: 40.11086 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.18
• LOG S: -5.59
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 5