2-(1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-5-methyl-1H-1,3-benzodiazole

• ChemBase ID: 341912
• Molecular Formular: C23H23FN6O
• Molecular Mass: 418.4667232
• Monoisotopic Mass: 418.19173761
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCC(c2nc3c([nH]2)ccc(c3)C)CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C23H23FN6O/c1-15-2-7-19-20(12-15)26-22(25-19)17-8-10-29(11-9-17)23(31)21-14-30(28-27-21)13-16-3-5-18(24)6-4-16/h2-7,12,14,17H,8-11,13H2,1H3,(H,25,26)
• InChIKey: NFDVPQAJTROOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-5-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-5-methyl-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-5-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.025658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3517125
• LogD (pH = 7.4): 3.7545772
• Log P: 3.7636943
• Molar Refractivity: 126.8358 cm^3
• Polarizability: 44.261856 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -6.96
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4