N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 495960
• Molecular Formular: C26H30FN3O3
• Molecular Mass: 451.5331032
• Monoisotopic Mass: 451.22712006
• SMILES: N(C(=O)c1ccc(cc1)F)(Cc1cnccc1)Cc1cc(c(cc1)OC)OCCCN(C)C
• Canonical SMILES: COc1ccc(cc1OCCCN(C)C)CN(C(=O)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C26H30FN3O3/c1-29(2)14-5-15-33-25-16-20(7-12-24(25)32-3)18-30(19-21-6-4-13-28-17-21)26(31)22-8-10-23(27)11-9-22/h4,6-13,16-17H,5,14-15,18-19H2,1-3H3
• InChIKey: RSARLVYOBWPYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: N-{3-[3-(dimethylamino)propoxy]-4-methoxybenzyl}-4-fluoro-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 48.70741 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.026626319
• LogD (pH = 7.4): 1.5544945
• Log P: 3.4084756
• Molar Refractivity: 128.0254 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 0
• Log P: 2.77
• LOG S: -3.66