3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(2-methoxyphenyl)methyl]benzamide

• ChemBase ID: 345261
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: C(=O)(NCc1c(OC)cccc1)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C25H34N2O3/c1-25(2,3)18-27-14-12-21(13-15-27)30-22-10-7-9-19(16-22)24(28)26-17-20-8-5-6-11-23(20)29-4/h5-11,16,21H,12-15,17-18H2,1-4H3,(H,26,28)
• InChIKey: CXOMBNKYFAFFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 47.005447 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.513183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8034532
• LogD (pH = 7.4): 2.2721257
• Log P: 4.105803
• Molar Refractivity: 121.1655 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -5.29