[(4-fluorophenyl)methyl][(1-methyl-1H-1,3-benzodiazol-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 660226
• Molecular Formular: C22H21FN4
• Molecular Mass: 360.4273432
• Monoisotopic Mass: 360.17502491
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1nc2c(n1C)cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H21FN4/c1-26-21-5-3-2-4-20(21)25-22(26)16-27(15-18-10-12-24-13-11-18)14-17-6-8-19(23)9-7-17/h2-13H,14-16H2,1H3
• InChIKey: AQDYGLQNRHZIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl][(1-methyl-1H-1,3-benzodiazol-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl][(1-methyl-1,3-benzodiazol-2-yl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: (4-fluorobenzyl)[(1-methyl-1H-benzimidazol-2-yl)methyl](pyridin-4-ylmethyl)amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.5
• LOG S: -2.51
• Polar Surface Area: 33.95 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8760557
• LogD (pH = 7.4): 3.8253326
• Log P: 3.8717191
• Molar Refractivity: 105.0196 cm^3
• Polarizability: 41.413296 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6