N-(2-hydroxypropyl)-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 480270
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N1CCC(Oc2c(C(=O)NCC(O)C)cccc2)CC1)c1cnccc1
• Canonical SMILES: CC(CNC(=O)c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1)O
• InChI: InChI=1S/C21H25N3O4/c1-15(25)13-23-20(26)18-6-2-3-7-19(18)28-17-8-11-24(12-9-17)21(27)16-5-4-10-22-14-16/h2-7,10,14-15,17,25H,8-9,11-13H2,1H3,(H,23,26)
• InChIKey: WMKDEXIBZUKMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxypropyl)-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2-hydroxypropyl)-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-hydroxypropyl)-2-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07462
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5016207
• LogD (pH = 7.4): 0.50650364
• Log P: 0.5065664
• Molar Refractivity: 105.4433 cm^3
• Polarizability: 40.017242 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.14
• LOG S: -3.19
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6