2-[3-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-indol-1-yl]acetamide

• ChemBase ID: 533084
• Molecular Formular: C24H27N3O2S
• Molecular Mass: 421.55508
• Monoisotopic Mass: 421.18239812
• SMILES: n1(cc(c2c1cccc2)CN1CC(C(=O)c2ccc(SC)cc2)CCC1)CC(=O)N
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C24H27N3O2S/c1-30-20-10-8-17(9-11-20)24(29)18-5-4-12-26(13-18)14-19-15-27(16-23(25)28)22-7-3-2-6-21(19)22/h2-3,6-11,15,18H,4-5,12-14,16H2,1H3,(H2,25,28)
• InChIKey: DDXUCNKGWNDEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)indol-1-yl]acetamide
• Synonyms: 2-[3-({3-[4-(methylthio)benzoyl]-1-piperidinyl}methyl)-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.024055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46702036
• LogD (pH = 7.4): 2.1601725
• Log P: 3.5195956
• Molar Refractivity: 123.2946 cm^3
• Polarizability: 48.664093 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -3.96
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 6