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

• ChemBase ID: 455625
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CO)CCC2)ccc1
• Canonical SMILES: OCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O3/c26-14-21(27)25-10-4-7-17(13-25)22(28)23-18-8-3-6-15(11-18)20-12-16-5-1-2-9-19(16)24-20/h1-3,5-6,8-9,11-12,17,24,26H,4,7,10,13-14H2,(H,23,28)
• InChIKey: JMOWQHYWEIFJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.391027
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9291242
• LogD (pH = 7.4): 1.9291238
• Log P: 1.9291242
• Molar Refractivity: 108.5669 cm^3
• Polarizability: 43.51855 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.17
• LOG S: -3.81
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 4