3-(3-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase ID: 591794
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(N1CCC(NCc2cn(c3c2cccc3)CCC(=O)N)CC1)C
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-26(24,25)22-10-6-15(7-11-22)20-12-14-13-21(9-8-18(19)23)17-5-3-2-4-16(14)17/h2-5,13,15,20H,6-12H2,1H3,(H2,19,23)
• InChIKey: DESUTESLYKUHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC Traditional name: 3-(3-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}indol-1-yl)propanamide
• Synonyms: 3-[3-({[1-(methylsulfonyl)piperidin-4-yl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.424824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7059345
• LogD (pH = 7.4): -2.9719353
• Log P: -0.48917457
• Molar Refractivity: 101.2187 cm^3
• Polarizability: 41.25565 Å^3
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -3.38
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 6