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

• ChemBase ID: 566954
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(C(=O)C3OCCCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCCO1)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N3O3/c30-25(19-12-14-29(15-13-19)26(31)24-7-3-4-16-32-24)27-21-10-8-18(9-11-21)23-17-20-5-1-2-6-22(20)28-23/h1-2,5-6,8-11,17,19,24,28H,3-4,7,12-16H2,(H,27,30)
• InChIKey: CFPLWTHOHFZBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4786656
• LogD (pH = 7.4): 3.4786656
• Log P: 3.4786656
• Molar Refractivity: 125.3594 cm^3
• Polarizability: 50.237263 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: 3.25
• LOG S: -6.04
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4