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

• ChemBase ID: 570766
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(CCC2)CCOC)ccc1
• Canonical SMILES: COCCN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-28-13-12-26-11-5-8-19(16-26)23(27)24-20-9-4-7-17(14-20)22-15-18-6-2-3-10-21(18)25-22/h2-4,6-7,9-10,14-15,19,25H,5,8,11-13,16H2,1H3,(H,24,27)
• InChIKey: CLSDALUQKNANJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.761571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3056637
• LogD (pH = 7.4): 1.9282854
• Log P: 3.4725025
• Molar Refractivity: 113.637 cm^3
• Polarizability: 45.817562 Å^3
• Polar Surface Area: 57.36 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: 2.7
• LOG S: -4.26
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6