N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 779681
• Molecular Formular: C23H24N4OS
• Molecular Mass: 404.52786
• Monoisotopic Mass: 404.16708241
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H24N4OS/c28-23(20-12-17-7-1-2-8-18(17)25-20)24-13-16-6-5-11-27(14-16)15-22-26-19-9-3-4-10-21(19)29-22/h1-4,7-10,12,16,25H,5-6,11,13-15H2,(H,24,28)
• InChIKey: WSAYSCABLJXUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-{[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3262012
• LogD (pH = 7.4): 3.0389194
• Log P: 3.5331545
• Molar Refractivity: 116.1777 cm^3
• Polarizability: 46.986847 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -5.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5