2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 501321
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C(=O)(c1c(CC)cccc1)NCC1CN(Cc2ccncc2)CCC1
• Canonical SMILES: CCc1ccccc1C(=O)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-2-19-7-3-4-8-20(19)21(25)23-14-18-6-5-13-24(16-18)15-17-9-11-22-12-10-17/h3-4,7-12,18H,2,5-6,13-16H2,1H3,(H,23,25)
• InChIKey: IOPPPANRWJGEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.286302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22268611
• LogD (pH = 7.4): 1.9860607
• Log P: 3.0413165
• Molar Refractivity: 102.3013 cm^3
• Polarizability: 39.1612 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -2.6
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6