2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase ID: 752916
• Molecular Formular: C18H23F3N6O2
• Molecular Mass: 412.4094296
• Monoisotopic Mass: 412.18345867
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H23F3N6O2/c1-13-5-7-26(8-6-13)11-16-23-24-25-27(16)12-17(28)22-10-14-3-2-4-15(9-14)29-18(19,20)21/h2-4,9,13H,5-8,10-12H2,1H3,(H,22,28)
• InChIKey: PFRBLXVLMJBWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• Synonyms: 2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[3-(trifluoromethoxy)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Log P: 2.5549617
• Molar Refractivity: 108.5813 cm^3
• Polarizability: 37.30818 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.340779
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6055351
• LogD (pH = 7.4): 2.513683

供应商提供(Chembridge)

• Log P: 2.98
• LOG S: -3.65
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1