N-({1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase ID: 682355
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2nc(sc2)CC)CCC1
• Canonical SMILES: CCc1scc(n1)CN1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N4OS/c1-2-20-23-17(14-27-20)13-25-9-5-6-15(12-25)11-22-21(26)19-10-16-7-3-4-8-18(16)24-19/h3-4,7-8,10,14-15,24H,2,5-6,9,11-13H2,1H3,(H,22,26)
• InChIKey: FGCQMHGMSGHCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• Synonyms: N-({1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1458182
• LogD (pH = 7.4): 2.656437
• Log P: 2.8836272
• Molar Refractivity: 109.5338 cm^3
• Polarizability: 43.02785 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.48
• LOG S: -4.96
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6