3,5-dimethoxy-N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 533371
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(Cc2nocc2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C19H25N3O4/c1-24-17-8-15(9-18(10-17)25-2)19(23)20-11-14-4-3-6-22(12-14)13-16-5-7-26-21-16/h5,7-10,14H,3-4,6,11-13H2,1-2H3,(H,20,23)
• InChIKey: LRLFCDVODFPJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• Synonyms: N-{[1-(3-isoxazolylmethyl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18289274
• LogD (pH = 7.4): 1.2520939
• Log P: 1.4316736
• Molar Refractivity: 98.6622 cm^3
• Polarizability: 37.487606 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -2.89
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5