3-(1H-1,2,3-benzotriazol-5-yl)-1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}urea

• ChemBase ID: 479469
• Molecular Formular: C19H20F2N6O
• Molecular Mass: 386.3985064
• Monoisotopic Mass: 386.16666573
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nn[nH]2)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H20F2N6O/c20-13-7-12(8-14(21)9-13)11-27-5-3-15(4-6-27)22-19(28)23-16-1-2-17-18(10-16)25-26-24-17/h1-2,7-10,15H,3-6,11H2,(H2,22,23,28)(H,24,25,26)
• InChIKey: ZQHVHCGYXRUIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-5-yl)-1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}urea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-5-yl)-1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}urea
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-N'-[1-(3,5-difluorobenzyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.622922
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8037164
• LogD (pH = 7.4): 2.2436593
• Log P: 2.3143432
• Molar Refractivity: 102.991 cm^3
• Polarizability: 38.73343 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.4
• LOG S: -4.07
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 4