3-(1H-1,2,3-benzotriazol-4-yl)-1-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}urea

• ChemBase ID: 666325
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: n1nc2c(NC(=O)NC3CN(Cc4ccc(F)cc4)CCC3)cccc2[nH]1
• Canonical SMILES: O=C(Nc1cccc2c1nn[nH]2)NC1CCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN6O/c20-14-8-6-13(7-9-14)11-26-10-2-3-15(12-26)21-19(27)22-16-4-1-5-17-18(16)24-25-23-17/h1,4-9,15H,2-3,10-12H2,(H2,21,22,27)(H,23,24,25)
• InChIKey: LBFJYBABFYZFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}urea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}urea
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-N'-[1-(4-fluorobenzyl)piperidin-3-yl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.94
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3
• Log P: 2.41

JChem

• Molar Refractivity: 102.5538 cm^3
• Polarizability: 39.03924 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.520713
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9252181
• LogD (pH = 7.4): 2.466843
• Log P: 2.5730388