butyl N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}carbamate

• ChemBase ID: 719517
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)OCCCC)CCC1
• Canonical SMILES: CCCCOC(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H25FN2O2/c1-2-3-11-22-17(21)19-15-8-6-10-20(13-15)12-14-7-4-5-9-16(14)18/h4-5,7,9,15H,2-3,6,8,10-13H2,1H3,(H,19,21)
• InChIKey: HIVNBXUWTASOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}carbamate
• IUPAC Traditional name: butyl N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}carbamate
• Synonyms: butyl [1-(2-fluorobenzyl)-3-piperidinyl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8516387
• LogD (pH = 7.4): 3.3006046
• Log P: 3.487962
• Molar Refractivity: 84.9191 cm^3
• Polarizability: 32.942303 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -3.57
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7