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

• ChemBase ID: 735621
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)NCC2CN(Cc3cnccc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-9-3-8-18(20(19)27-2)21(25)23-13-17-7-5-11-24(15-17)14-16-6-4-10-22-12-16/h3-4,6,8-10,12,17H,5,7,11,13-15H2,1-2H3,(H,23,25)
• InChIKey: VBRFNPLXWFUVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9378938
• LogD (pH = 7.4): 0.83476055
• Log P: 1.7679839
• Molar Refractivity: 105.5855 cm^3
• Polarizability: 40.57952 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.15
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5