5-{1-[1-(benzenesulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase ID: 687237
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)c2cncnc2)CC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CCC(CC1)n1nnc(c1)c1cncnc1
• InChI: InChI=1S/C17H18N6O2S/c24-26(25,16-4-2-1-3-5-16)22-8-6-15(7-9-22)23-12-17(20-21-23)14-10-18-13-19-11-14/h1-5,10-13,15H,6-9H2
• InChIKey: AWJMTSQLWAUAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[1-(benzenesulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC Traditional name: 5-{1-[1-(benzenesulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyrimidine
• Synonyms: 5-{1-[1-(phenylsulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.99305505
• LogD (pH = 7.4): 0.99306065
• Log P: 0.99306077
• Molar Refractivity: 108.2192 cm^3
• Polarizability: 38.787006 Å^3
• Polar Surface Area: 93.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.8
• LOG S: -2.58
• Polar Surface Area: 93.87 Å^2
• Rotatable Bonds: 3