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

• ChemBase ID: 782614
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: C(=O)(c1c(O)cccc1O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Oc1cccc(c1C(=O)N1CCCC(C1)OCc1cccnc1)O
• InChI: InChI=1S/C18H20N2O4/c21-15-6-1-7-16(22)17(15)18(23)20-9-3-5-14(11-20)24-12-13-4-2-8-19-10-13/h1-2,4,6-8,10,14,21-22H,3,5,9,11-12H2
• InChIKey: YWOKIVYXCXUDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]benzene-1,3-diol
• IUPAC Traditional name: 2-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]benzene-1,3-diol
• Synonyms: 2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}benzene-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.021807
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8280537
• LogD (pH = 7.4): 2.7954001
• Log P: 2.8894973
• Molar Refractivity: 89.602 cm^3
• Polarizability: 34.098633 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -0.68
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4