1-(4-chlorobenzenesulfonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 551192
• Molecular Formular: C19H24ClN5O3S
• Molecular Mass: 437.94356
• Monoisotopic Mass: 437.12883833
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(C(=O)N3CCCC3)c2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24ClN5O3S/c20-16-5-7-17(8-6-16)29(27,28)25-11-3-4-15(13-25)12-24-14-18(21-22-24)19(26)23-9-1-2-10-23/h5-8,14-15H,1-4,9-13H2
• InChIKey: IRKPJTQMCRBBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-[(4-chlorophenyl)sulfonyl]-3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0793376
• LogD (pH = 7.4): 2.0793378
• Log P: 2.0793378
• Molar Refractivity: 122.3555 cm^3
• Polarizability: 42.912373 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.98
• LOG S: -4.02
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4