1-(2-{4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase ID: 551290
• Molecular Formular: C19H25FN6O
• Molecular Mass: 372.4398032
• Monoisotopic Mass: 372.20738767
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C19H25FN6O/c20-17-4-2-1-3-16(17)15-5-8-25(13-15)19(27)18-14-26(23-22-18)12-11-24-9-6-21-7-10-24/h1-4,14-15,21H,5-13H2
• InChIKey: KJERQAZEHGUFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC Traditional name: 1-(2-{4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• Synonyms: 1-[2-(4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9125293
• LogD (pH = 7.4): -0.59011877
• Log P: 1.2340652
• Molar Refractivity: 112.9167 cm^3
• Polarizability: 38.317863 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.17
• LOG S: -3.08
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5