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

• ChemBase ID: 494701
• Molecular Formular: C22H20FN5O2
• Molecular Mass: 405.4249032
• Monoisotopic Mass: 405.16010313
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCC(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H20FN5O2/c23-17-7-5-15(6-8-17)13-28-14-19(25-26-28)22(29)27-11-9-16(10-12-27)21-24-18-3-1-2-4-20(18)30-21/h1-8,14,16H,9-13H2
• InChIKey: KVVGLVALXRERMX-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)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1,3-benzoxazole
• Synonyms: 2-(1-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3106334
• LogD (pH = 7.4): 3.3106344
• Log P: 3.3106344
• Molar Refractivity: 119.5492 cm^3
• Polarizability: 41.69958 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.95
• LOG S: -5.55
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4