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

• ChemBase ID: 359977
• Molecular Formular: C19H24ClN5O3S
• Molecular Mass: 437.94356
• Monoisotopic Mass: 437.12883833
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C)N1CCC(n2nnc(c2)C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)S(=O)(=O)c1cccc(c1C)Cl)N1CCCC1
• InChI: InChI=1S/C19H24ClN5O3S/c1-14-16(20)5-4-6-18(14)29(27,28)24-11-7-15(8-12-24)25-13-17(21-22-25)19(26)23-9-2-3-10-23/h4-6,13,15H,2-3,7-12H2,1H3
• InChIKey: RHJSUCAOUOTUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-methylbenzenesulfonyl)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-(3-chloro-2-methylbenzenesulfonyl)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-[(3-chloro-2-methylphenyl)sulfonyl]-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0906017
• LogD (pH = 7.4): 2.0906017
• Log P: 2.0906017
• Molar Refractivity: 122.6775 cm^3
• Polarizability: 42.836113 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.43
• LOG S: -5.08
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3