2-[3-(hydroxymethyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide

• ChemBase ID: 743175
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1(c(C(=O)NCCC)cccn1)N1CC(CO)CCC1
• Canonical SMILES: CCCNC(=O)c1cccnc1N1CCCC(C1)CO
• InChI: InChI=1S/C15H23N3O2/c1-2-7-17-15(20)13-6-3-8-16-14(13)18-9-4-5-12(10-18)11-19/h3,6,8,12,19H,2,4-5,7,9-11H2,1H3,(H,17,20)
• InChIKey: RCJULDIVPGCUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-(hydroxymethyl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• Synonyms: 2-[3-(hydroxymethyl)-1-piperidinyl]-N-propylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0864025
• LogD (pH = 7.4): 1.2297386
• Log P: 1.2319386
• Molar Refractivity: 80.3344 cm^3
• Polarizability: 29.876614 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.61
• LOG S: -2.6
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5