N-{[1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 473545
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1)N1CCCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O3S/c24-19(18-12-16-7-1-2-8-17(16)21-18)20-13-15-6-5-11-23(14-15)27(25,26)22-9-3-4-10-22/h1-2,7-8,12,15,21H,3-6,9-11,13-14H2,(H,20,24)
• InChIKey: QTYXBMCIMCAADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-{[1-(pyrrolidin-1-ylsulfonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71431625
• LogD (pH = 7.4): 0.71431315
• Log P: 0.71431726
• Molar Refractivity: 105.1487 cm^3
• Polarizability: 42.165936 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.08
• LOG S: -2.97
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3