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

• ChemBase ID: 514220
• Molecular Formular: C16H21FN6O
• Molecular Mass: 332.3759432
• Monoisotopic Mass: 332.17608754
• SMILES: n1nn(cn1)CCC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCn1cnnn1
• InChI: InChI=1S/C16H21FN6O/c17-15-6-2-1-4-13(15)10-22-8-3-5-14(11-22)19-16(24)7-9-23-12-18-20-21-23/h1-2,4,6,12,14H,3,5,7-11H2,(H,19,24)
• InChIKey: HTMFZKRSIQONFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.631539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9382044
• LogD (pH = 7.4): 0.59296817
• Log P: 0.8358253
• Molar Refractivity: 101.0968 cm^3
• Polarizability: 33.28068 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -1.91
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6