N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 422409
• Molecular Formular: C25H29N3O2S
• Molecular Mass: 435.58166
• Monoisotopic Mass: 435.19804818
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2sc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C25H29N3O2S/c1-25(2,30)12-11-20-9-10-21(31-20)17-28-13-5-6-18(16-28)15-26-24(29)23-14-19-7-3-4-8-22(19)27-23/h3-4,7-10,14,18,27,30H,5-6,13,15-17H2,1-2H3,(H,26,29)
• InChIKey: IERODDQSPCVRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• Synonyms: N-[(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.348465
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.90427285
• LogD (pH = 7.4): 2.6577172
• Log P: 3.7687287
• Molar Refractivity: 123.9588 cm^3
• Polarizability: 49.033676 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.08
• LOG S: -6.75
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 7