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

• ChemBase ID: 759880
• Molecular Formular: C17H23FN6O
• Molecular Mass: 346.4025232
• Monoisotopic Mass: 346.19173761
• SMILES: n1nn(cn1)CCCC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCCn1cnnn1
• InChI: InChI=1S/C17H23FN6O/c18-16-7-2-1-5-14(16)11-23-9-3-6-15(12-23)20-17(25)8-4-10-24-13-19-21-22-24/h1-2,5,7,13,15H,3-4,6,8-12H2,(H,20,25)
• InChIKey: QOPVQCREMBZMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725632
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6495435
• LogD (pH = 7.4): 0.88162977
• Log P: 1.1244866
• Molar Refractivity: 105.8518 cm^3
• Polarizability: 35.111794 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.85
• LOG S: -2.45
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7