N-(2-methyl-5-sulfamoylphenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 859999
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCC(c3nc(ncc3)C)CC2)c(cc1)C)N
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C18H23N5O3S/c1-12-3-4-15(27(19,25)26)11-17(12)22-18(24)23-9-6-14(7-10-23)16-5-8-20-13(2)21-16/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,22,24)(H2,19,25,26)
• InChIKey: ZORUMMKJAKMXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-5-sulfamoylphenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-5-sulfamoylphenyl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-[5-(aminosulfonyl)-2-methylphenyl]-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.31532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6741633
• LogD (pH = 7.4): 1.6739895
• Log P: 1.6744754
• Molar Refractivity: 104.2666 cm^3
• Polarizability: 39.635475 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.49
• LOG S: -2.93
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 3