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

• ChemBase ID: 385875
• Molecular Formular: C22H26FN7O
• Molecular Mass: 423.4865432
• Monoisotopic Mass: 423.21828671
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NC(c1ccc(cc1)F)c1ccncc1
• InChI: InChI=1S/C22H26FN7O/c1-16-8-12-29(13-9-16)14-20-26-27-28-30(20)15-21(31)25-22(18-6-10-24-11-7-18)17-2-4-19(23)5-3-17/h2-7,10-11,16,22H,8-9,12-15H2,1H3,(H,25,31)
• InChIKey: CJBRYFRMLUOGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.86705
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.77740896
• LogD (pH = 7.4): 1.7902652
• Log P: 1.8331198
• Molar Refractivity: 127.8533 cm^3
• Polarizability: 43.777348 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.94
• LOG S: -3.75
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7