N-[3-(1H-indol-2-yl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase ID: 481645
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C3CCOCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H29N3O2/c29-25(20-7-4-12-28(17-20)22-10-13-30-14-11-22)26-21-8-3-6-18(15-21)24-16-19-5-1-2-9-23(19)27-24/h1-3,5-6,8-9,15-16,20,22,27H,4,7,10-14,17H2,(H,26,29)
• InChIKey: QTWIPPUXRICUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.761635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.037855696
• LogD (pH = 7.4): 1.0737686
• Log P: 3.480664
• Molar Refractivity: 121.069 cm^3
• Polarizability: 48.7689 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.57
• LOG S: -5.52
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4