N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase ID: 397295
• Molecular Formular: C23H28N2O4S
• Molecular Mass: 428.54442
• Monoisotopic Mass: 428.17697839
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)C3N(C)CCCC3)cc2)cc1)C
• Canonical SMILES: CN1CCCCC1C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H28N2O4S/c1-25-12-4-3-5-21(25)23(26)24-15-19-14-18-13-17(8-11-22(18)29-19)16-6-9-20(10-7-16)30(2,27)28/h6-11,13,19,21H,3-5,12,14-15H2,1-2H3,(H,24,26)
• InChIKey: HESGULPANIIOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-2-carboxamide
• Synonyms: 1-methyl-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.227801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.321831
• LogD (pH = 7.4): 1.9851459
• Log P: 2.3784478
• Molar Refractivity: 117.3507 cm^3
• Polarizability: 47.61413 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -3.74
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4