2-[3-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase ID: 642909
• Molecular Formular: C23H25N5OS
• Molecular Mass: 419.5425
• Monoisotopic Mass: 419.17798145
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2cn(c3c2cccc3)CC(=O)N)CCC1
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CNC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H25N5OS/c24-22(29)15-28-13-16(18-7-1-3-9-20(18)28)12-25-17-6-5-11-27(14-17)23-26-19-8-2-4-10-21(19)30-23/h1-4,7-10,13,17,25H,5-6,11-12,14-15H2,(H2,24,29)
• InChIKey: FTNOARUMQGIFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)indol-1-yl]acetamide
• Synonyms: 2-[3-({[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]amino}methyl)-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.183964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5492576
• LogD (pH = 7.4): 1.63172
• Log P: 3.7248785
• Molar Refractivity: 119.4688 cm^3
• Polarizability: 48.307858 Å^3
• Polar Surface Area: 76.18 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: 3.97
• LOG S: -4.25
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6