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

• ChemBase ID: 501065
• Molecular Formular: C24H27N3O2S
• Molecular Mass: 421.55508
• Monoisotopic Mass: 421.18239812
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CCSC)CCC2)ccc1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H27N3O2S/c1-30-13-11-23(28)27-12-5-8-19(16-27)24(29)25-20-9-4-7-17(14-20)22-15-18-6-2-3-10-21(18)26-22/h2-4,6-7,9-10,14-15,19,26H,5,8,11-13,16H2,1H3,(H,25,29)
• InChIKey: KQLDYJQUVDSKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8045154
• LogD (pH = 7.4): 3.8045154
• Log P: 3.8045156
• Molar Refractivity: 123.9459 cm^3
• Polarizability: 49.674366 Å^3
• Polar Surface Area: 65.2 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: 4.37
• LOG S: -6.74
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5