N-{[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase ID: 531826
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(CC(C)(C)C)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-20(2,3)14-22-8-6-7-15(13-22)12-21-19(23)16-9-17(24-4)11-18(10-16)25-5/h9-11,15H,6-8,12-14H2,1-5H3,(H,21,23)
• InChIKey: IOBPGHJMSXFZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5253335
• LogD (pH = 7.4): 0.6779092
• Log P: 2.8834872
• Molar Refractivity: 101.2721 cm^3
• Polarizability: 39.24881 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -3.67
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5