N-(2,3-dihydroxypropyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 489314
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: C(=O)(NCC(O)CO)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: OCC(CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)O
• InChI: InChI=1S/C23H30N2O4/c26-17-20(27)16-24-23(28)19-6-8-21(9-7-19)29-22-11-14-25(15-12-22)13-10-18-4-2-1-3-5-18/h1-9,20,22,26-27H,10-17H2,(H,24,28)
• InChIKey: FIJVHRZEXPFTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2,3-dihydroxypropyl)-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951334
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5046546
• LogD (pH = 7.4): 0.15500702
• Log P: 1.6093944
• Molar Refractivity: 113.5698 cm^3
• Polarizability: 43.80512 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.35
• LOG S: -3.8
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 9