3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]pyridin-2-ol

• ChemBase ID: 703596
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)c1c(nccc1)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cccnc1O
• InChI: InChI=1S/C20H22N2O5/c1-26-16-8-7-13(11-17(16)27-2)18(23)14-5-4-10-22(12-14)20(25)15-6-3-9-21-19(15)24/h3,6-9,11,14H,4-5,10,12H2,1-2H3,(H,21,24)
• InChIKey: IRAIWUFSKVXAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]pyridin-2-ol
• Synonyms: (3,4-dimethoxyphenyl){1-[(2-hydroxypyridin-3-yl)carbonyl]piperidin-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017473
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6623409
• LogD (pH = 7.4): 2.6613405
• Log P: 2.6623726
• Molar Refractivity: 100.0387 cm^3
• Polarizability: 37.91786 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.72
• LOG S: -2.52
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 5