3-(1H-1,2,3-benzotriazol-4-yl)-1-(1-methanesulfonylpiperidin-4-yl)urea

• ChemBase ID: 586823
• Molecular Formular: C13H18N6O3S
• Molecular Mass: 338.38542
• Monoisotopic Mass: 338.11610947
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2c3nn[nH]c3ccc2)CC1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn[nH]2)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H18N6O3S/c1-23(21,22)19-7-5-9(6-8-19)14-13(20)15-10-3-2-4-11-12(10)17-18-16-11/h2-4,9H,5-8H2,1H3,(H2,14,15,20)(H,16,17,18)
• InChIKey: XMXLOTOQNCDODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-(1-methanesulfonylpiperidin-4-yl)urea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-(1-methanesulfonylpiperidin-4-yl)urea
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-N'-[1-(methylsulfonyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.489758
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.82257247
• LogD (pH = 7.4): -0.85523355
• Log P: -0.82213765
• Molar Refractivity: 85.8178 cm^3
• Polarizability: 33.6434 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.33
• LOG S: -3.26
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 2