1-[3-(dimethylsulfamoyl)-5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide

• ChemBase ID: 487199
• Molecular Formular: C23H29FN4O5S
• Molecular Mass: 492.5635632
• Monoisotopic Mass: 492.18426927
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1c(ccc(c1)OC)F)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)N1CCCC(C1)C(=O)N)F
• InChI: InChI=1S/C23H29FN4O5S/c1-27(2)34(31,32)20-11-16(23(30)28-8-4-5-15(14-28)22(25)29)9-18(12-20)26-13-17-10-19(33-3)6-7-21(17)24/h6-7,9-12,15,26H,4-5,8,13-14H2,1-3H3,(H2,25,29)
• InChIKey: BOEMMAWNBBCNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylsulfamoyl)-5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[3-(dimethylsulfamoyl)-5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide
• Synonyms: 1-{3-[(dimethylamino)sulfonyl]-5-[(2-fluoro-5-methoxybenzyl)amino]benzoyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187932
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.92890954
• LogD (pH = 7.4): 0.92897767
• Log P: 0.92897856
• Molar Refractivity: 128.4172 cm^3
• Polarizability: 48.513386 Å^3
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.59
• LOG S: -3.88
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 6