N-[3-(1H-indol-2-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide

• ChemBase ID: 853389
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CSC)CCC2)ccc1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25N3O2S/c1-29-15-22(27)26-11-5-8-18(14-26)23(28)24-19-9-4-7-16(12-19)21-13-17-6-2-3-10-20(17)25-21/h2-4,6-7,9-10,12-13,18,25H,5,8,11,14-15H2,1H3,(H,24,28)
• InChIKey: HUDDGDIGAHCNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-[(methylthio)acetyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.359947
• LogD (pH = 7.4): 3.3599467
• Log P: 3.359947
• Molar Refractivity: 119.3449 cm^3
• Polarizability: 47.83101 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.11
• LOG S: -6.26
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4