N-{[1-(1H-indol-5-ylmethyl)piperidin-3-yl]methyl}-2-(methylsulfanyl)acetamide

• ChemBase ID: 775643
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: N1(Cc2cc3c([nH]cc3)cc2)CC(CNC(=O)CSC)CCC1
• Canonical SMILES: CSCC(=O)NCC1CCCN(C1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H25N3OS/c1-23-13-18(22)20-10-15-3-2-8-21(12-15)11-14-4-5-17-16(9-14)6-7-19-17/h4-7,9,15,19H,2-3,8,10-13H2,1H3,(H,20,22)
• InChIKey: WNAHISZBJXFLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-indol-5-ylmethyl)piperidin-3-yl]methyl}-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-{[1-(1H-indol-5-ylmethyl)piperidin-3-yl]methyl}-2-(methylsulfanyl)acetamide
• Synonyms: N-{[1-(1H-indol-5-ylmethyl)piperidin-3-yl]methyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.743195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0430166
• LogD (pH = 7.4): 0.5492213
• Log P: 2.159161
• Molar Refractivity: 97.7122 cm^3
• Polarizability: 39.041473 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.78
• LOG S: -3.14
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 6