2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 540462
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H22N4O2S/c1-28-19-11-5-2-8-16(19)21(27)15-7-6-12-24(13-15)20(26)14-25-22-17-9-3-4-10-18(17)23-25/h2-5,8-11,15H,6-7,12-14H2,1H3
• InChIKey: SHBCDSQSOLVKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}ethanone
• Synonyms: [1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-piperidinyl][2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.089247
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.21645
• LogD (pH = 7.4): 3.2164502
• Log P: 3.2164502
• Molar Refractivity: 122.1003 cm^3
• Polarizability: 43.512222 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.98
• LOG S: -3.91
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4