N-[(2-fluorophenyl)methyl]-3-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 737340
• Molecular Formular: C18H23FN6O2
• Molecular Mass: 374.4126232
• Monoisotopic Mass: 374.18665223
• SMILES: n1(nnnc1)CC(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H23FN6O2/c19-16-6-2-1-5-15(16)10-20-17(26)8-7-14-4-3-9-24(11-14)18(27)12-25-13-21-22-23-25/h1-2,5-6,13-14H,3-4,7-12H2,(H,20,26)
• InChIKey: PADKTOJURGLXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorobenzyl)-3-[1-(1H-tetrazol-1-ylacetyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5392474
• LogD (pH = 7.4): 0.5392475
• Log P: 0.5392476
• Molar Refractivity: 110.2637 cm^3
• Polarizability: 36.6922 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.08
• LOG S: -3.02
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7