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

• ChemBase ID: 513835
• Molecular Formular: C18H23FN8O
• Molecular Mass: 386.4266232
• Monoisotopic Mass: 386.19788562
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H23FN8O/c1-12-4-6-26(7-5-12)10-17-23-24-25-27(17)11-18(28)20-9-16-21-14-3-2-13(19)8-15(14)22-16/h2-3,8,12H,4-7,9-11H2,1H3,(H,20,28)(H,21,22)
• InChIKey: ROZFDWBCSRYNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC Traditional name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• Synonyms: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459224
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45168513
• LogD (pH = 7.4): 0.58276594
• Log P: 0.6259766
• Molar Refractivity: 113.9649 cm^3
• Polarizability: 39.414642 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.78
• LOG S: -3.54
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 6