3-(hydroxymethyl)-1-(5-methylpyridine-3-carbonyl)piperidin-3-ol

• ChemBase ID: 785707
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(N1CC(O)(CO)CCC1)c1cc(cnc1)C
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cncc(c1)C
• InChI: InChI=1S/C13H18N2O3/c1-10-5-11(7-14-6-10)12(17)15-4-2-3-13(18,8-15)9-16/h5-7,16,18H,2-4,8-9H2,1H3
• InChIKey: HYMFMSKLXVFORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-(5-methylpyridine-3-carbonyl)piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-(5-methylpyridine-3-carbonyl)piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-[(5-methyl-3-pyridinyl)carbonyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43874013
• LogD (pH = 7.4): -0.42407486
• Log P: -0.42388356
• Molar Refractivity: 67.4995 cm^3
• Polarizability: 25.625496 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.49
• LOG S: -1.06
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2