N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase ID: 479628
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc3n(ccc3cc2)C)CCC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O3S/c1-19-9-7-14-5-6-15(10-16(14)19)17(21)18-11-13-4-3-8-20(12-13)24(2,22)23/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,18,21)
• InChIKey: QJSQDLMUZWHWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methylindole-6-carboxamide
• Synonyms: 1-methyl-N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.984033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62089676
• LogD (pH = 7.4): 0.620897
• Log P: 0.620897
• Molar Refractivity: 94.0588 cm^3
• Polarizability: 37.59922 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.05
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3