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

• ChemBase ID: 401377
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)C3CCOCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CCOCC1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N3O3/c30-25(21-7-4-12-29(17-21)26(31)18-10-13-32-14-11-18)27-22-8-3-6-19(15-22)24-16-20-5-1-2-9-23(20)28-24/h1-3,5-6,8-9,15-16,18,21,28H,4,7,10-14,17H2,(H,27,30)
• InChIKey: UKTVAKVUECMADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1673775
• LogD (pH = 7.4): 3.167378
• Log P: 3.1673782
• Molar Refractivity: 125.6154 cm^3
• Polarizability: 50.238655 Å^3
• Polar Surface Area: 74.43 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: 2.71
• LOG S: -6.0
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4