1-[(2,6-difluorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 862464
• Molecular Formular: C20H25F2N5O
• Molecular Mass: 389.4422064
• Monoisotopic Mass: 389.20271689
• SMILES: c1(nnn(c1)C1CN(Cc2c(F)cccc2F)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1c(F)cccc1F)N1CCCCC1
• InChI: InChI=1S/C20H25F2N5O/c21-17-7-4-8-18(22)16(17)13-25-9-5-6-15(12-25)27-14-19(23-24-27)20(28)26-10-2-1-3-11-26/h4,7-8,14-15H,1-3,5-6,9-13H2
• InChIKey: CNAAQDALODTDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(2,6-difluorobenzyl)-3-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8117436
• LogD (pH = 7.4): 2.9673176
• Log P: 3.0485249
• Molar Refractivity: 114.2359 cm^3
• Polarizability: 38.347004 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.32
• LOG S: -3.66
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4