N-[3-({[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide

• ChemBase ID: 421091
• Molecular Formular: C24H30N4O3S
• Molecular Mass: 454.585
• Monoisotopic Mass: 454.20386184
• SMILES: S(=O)(=O)(Nc1cc(C(=O)N2CCCCC2)cc(c1)CNCc1cn(c2c1cccc2)C)C
• Canonical SMILES: O=C(c1cc(CNCc2cn(c3c2cccc3)C)cc(c1)NS(=O)(=O)C)N1CCCCC1
• InChI: InChI=1S/C24H30N4O3S/c1-27-17-20(22-8-4-5-9-23(22)27)16-25-15-18-12-19(14-21(13-18)26-32(2,30)31)24(29)28-10-6-3-7-11-28/h4-5,8-9,12-14,17,25-26H,3,6-7,10-11,15-16H2,1-2H3
• InChIKey: UTAPYFKVAIUXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[3-({[(1-methylindol-3-yl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide
• Synonyms: N-[3-({[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)-5-(1-piperidinylcarbonyl)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.065199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62690574
• LogD (pH = 7.4): 1.0681086
• Log P: 1.7595333
• Molar Refractivity: 127.5988 cm^3
• Polarizability: 50.54027 Å^3
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -4.79
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 6