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

• ChemBase ID: 624767
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4[nH]c5c(c4)cccc5)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c(C)onc1C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H26N4O3/c1-16-24(17(2)33-29-16)26(32)30-12-6-9-20(15-30)25(31)27-21-10-5-8-18(13-21)23-14-19-7-3-4-11-22(19)28-23/h3-5,7-8,10-11,13-14,20,28H,6,9,12,15H2,1-2H3,(H,27,31)
• InChIKey: IKJJLXBFQRNKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-N-[3-(1H-indol-2-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2960143
• LogD (pH = 7.4): 3.2960234
• Log P: 3.2960236
• Molar Refractivity: 128.7184 cm^3
• Polarizability: 49.9336 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.76
• LOG S: -7.3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4