4-fluoro-N-(2-{[1-(propan-2-yl)piperidin-3-yl]formamido}ethyl)benzamide

• ChemBase ID: 609655
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: N1(CC(C(=O)NCCNC(=O)c2ccc(cc2)F)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C18H26FN3O2/c1-13(2)22-11-3-4-15(12-22)18(24)21-10-9-20-17(23)14-5-7-16(19)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: UPVVAIHWAGREGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{[1-(propan-2-yl)piperidin-3-yl]formamido}ethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-{2-[(1-isopropylpiperidin-3-yl)formamido]ethyl}benzamide
• Synonyms: N-{2-[(4-fluorobenzoyl)amino]ethyl}-1-isopropyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7998213
• LogD (pH = 7.4): -0.6805729
• Log P: 1.6280432
• Molar Refractivity: 92.3828 cm^3
• Polarizability: 35.10138 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.48
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6