N-(3,4-dimethylphenyl)-1-(pyridine-3-sulfonyl)piperidin-3-amine

• ChemBase ID: 704961
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: S(=O)(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)c1cnccc1
• Canonical SMILES: Cc1ccc(cc1C)NC1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C18H23N3O2S/c1-14-7-8-16(11-15(14)2)20-17-5-4-10-21(13-17)24(22,23)18-6-3-9-19-12-18/h3,6-9,11-12,17,20H,4-5,10,13H2,1-2H3
• InChIKey: HULPKPPQVZBOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-(pyridine-3-sulfonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-(pyridine-3-sulfonyl)piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-(3-pyridinylsulfonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.475455
• LogD (pH = 7.4): 2.574442
• Log P: 2.5758626
• Molar Refractivity: 97.4288 cm^3
• Polarizability: 37.44652 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.26
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3