4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase ID: 782476
• Molecular Formular: C19H26FN3O2
• Molecular Mass: 347.4270432
• Monoisotopic Mass: 347.20090531
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)NCC=C
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c1-2-11-21-19(25)23-12-9-15(10-13-23)5-8-18(24)22-14-16-3-6-17(20)7-4-16/h2-4,6-7,15H,1,5,8-14H2,(H,21,25)(H,22,24)
• InChIKey: WPUFCZJPLPCZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• Synonyms: N-allyl-4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718319
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.028633
• LogD (pH = 7.4): 2.0286334
• Log P: 2.0286334
• Molar Refractivity: 96.1013 cm^3
• Polarizability: 36.520844 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.31
• LOG S: -4.78
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7