{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]amine

• ChemBase ID: 563573
• Molecular Formular: C22H19FN4
• Molecular Mass: 358.4114632
• Monoisotopic Mass: 358.15937485
• SMILES: n1(c2c(CNC/C=C/c3ccc(F)cc3)cccn2)cnc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)/C=C/CNCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C22H19FN4/c23-19-11-9-17(10-12-19)5-3-13-24-15-18-6-4-14-25-22(18)27-16-26-20-7-1-2-8-21(20)27/h1-12,14,16,24H,13,15H2/b5-3+
• InChIKey: PPMBTZBRLTVAKU-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]amine
• IUPAC Traditional name: {[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]amine
• Synonyms: (2E)-N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-3-(4-fluorophenyl)-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4315289
• LogD (pH = 7.4): 3.0941162
• Log P: 4.5533633
• Molar Refractivity: 116.5143 cm^3
• Polarizability: 41.350365 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -4.88
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6