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

• ChemBase ID: 792160
• Molecular Formular: C20H26ClN5O3S
• Molecular Mass: 451.97014
• Monoisotopic Mass: 451.1444884
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(C(=O)N3CCCC3)c2)CCC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1cccc(c1C)Cl)N1CCCC1
• InChI: InChI=1S/C20H26ClN5O3S/c1-15-17(21)7-4-8-19(15)30(28,29)26-11-5-6-16(13-26)12-25-14-18(22-23-25)20(27)24-9-2-3-10-24/h4,7-8,14,16H,2-3,5-6,9-13H2,1H3
• InChIKey: WMKOMPSTIDMGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-methylbenzenesulfonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-(3-chloro-2-methylbenzenesulfonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-[(3-chloro-2-methylphenyl)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): 2.5927591
• LogD (pH = 7.4): 2.5927591
• Log P: 2.5927591
• Molar Refractivity: 127.3967 cm^3
• Polarizability: 44.664772 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: 2.47
• LOG S: -4.92
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4