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

• ChemBase ID: 585292
• Molecular Formular: C19H24ClN5O3S
• Molecular Mass: 437.94356
• Monoisotopic Mass: 437.12883833
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(C(=O)N3CCCC3)c2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24ClN5O3S/c20-16-6-3-7-17(11-16)29(27,28)25-10-4-5-15(13-25)12-24-14-18(21-22-24)19(26)23-8-1-2-9-23/h3,6-7,11,14-15H,1-2,4-5,8-10,12-13H2
• InChIKey: BNUSBQSETFLCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzenesulfonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-(3-chlorobenzenesulfonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-[(3-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: 42.90894 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: -4.0
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4