1-[(2-fluorophenyl)methyl]-N-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 345218
• Molecular Formular: C23H27FN4
• Molecular Mass: 378.4856832
• Monoisotopic Mass: 378.2219751
• SMILES: n1(nccc1)c1cc(c(CNC2CN(Cc3c(F)cccc3)CCC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CNC1CCCN(C1)Cc1ccccc1F)n1cccn1
• InChI: InChI=1S/C23H27FN4/c1-18-14-22(28-13-5-11-26-28)10-9-19(18)15-25-21-7-4-12-27(17-21)16-20-6-2-3-8-23(20)24/h2-3,5-6,8-11,13-14,21,25H,4,7,12,15-17H2,1H3
• InChIKey: INDBDFKUTKBRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• Synonyms: 1-(2-fluorobenzyl)-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95386416
• LogD (pH = 7.4): 2.2934334
• Log P: 4.4822187
• Molar Refractivity: 112.7682 cm^3
• Polarizability: 43.641117 Å^3
• Polar Surface Area: 33.09 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: 4.85
• LOG S: -4.33
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6