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

• ChemBase ID: 344752
• Molecular Formular: C19H24F2N6O2
• Molecular Mass: 406.4296664
• Monoisotopic Mass: 406.19288048
• SMILES: n1nn(cn1)CCC(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H24F2N6O2/c20-16-5-3-15(10-17(16)21)11-22-18(28)6-4-14-2-1-8-26(12-14)19(29)7-9-27-13-23-24-25-27/h3,5,10,13-14H,1-2,4,6-9,11-12H2,(H,22,28)
• InChIKey: KGQHSHYPCRDXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.221079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.91896194
• LogD (pH = 7.4): 0.9189622
• Log P: 0.91896224
• Molar Refractivity: 115.1795 cm^3
• Polarizability: 38.280148 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -3.81
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 8