2-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]benzene-1,3-diol

• ChemBase ID: 599175
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: C(=O)(N1CC(C(=O)c2ncccc2)CCC1)c1c(O)cccc1O
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)C(=O)c1c(O)cccc1O
• InChI: InChI=1S/C18H18N2O4/c21-14-7-3-8-15(22)16(14)18(24)20-10-4-5-12(11-20)17(23)13-6-1-2-9-19-13/h1-3,6-9,12,21-22H,4-5,10-11H2
• InChIKey: IDAUVFPBYZBZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]benzene-1,3-diol
• IUPAC Traditional name: 2-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]benzene-1,3-diol
• Synonyms: [1-(2,6-dihydroxybenzoyl)piperidin-3-yl](pyridin-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.023057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1136527
• LogD (pH = 7.4): 3.022547
• Log P: 3.1155427
• Molar Refractivity: 88.4077 cm^3
• Polarizability: 33.476566 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -2.36
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3