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

• ChemBase ID: 719302
• Molecular Formular: C20H26FN5O
• Molecular Mass: 371.4517432
• Monoisotopic Mass: 371.2121387
• SMILES: c1(nnn(c1)C1CN(Cc2c(F)cccc2)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccccc1F)N1CCCCC1
• InChI: InChI=1S/C20H26FN5O/c21-18-9-3-2-7-16(18)13-24-10-6-8-17(14-24)26-15-19(22-23-26)20(27)25-11-4-1-5-12-25/h2-3,7,9,15,17H,1,4-6,8,10-14H2
• InChIKey: XPHSNDSXDKFUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(2-fluorobenzyl)-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): 0.9026376
• LogD (pH = 7.4): 2.5448809
• Log P: 2.905823
• Molar Refractivity: 114.0195 cm^3
• Polarizability: 38.62124 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: 2.18
• LOG S: -3.38
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4