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

• ChemBase ID: 856040
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CC3CC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CC1CC1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N3O2/c29-24(13-17-10-11-17)28-12-4-7-20(16-28)25(30)26-21-8-3-6-18(14-21)23-15-19-5-1-2-9-22(19)27-23/h1-3,5-6,8-9,14-15,17,20,27H,4,7,10-13,16H2,(H,26,30)
• InChIKey: UKGPNLSUHUBAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7147698
• LogD (pH = 7.4): 3.7147698
• Log P: 3.71477
• Molar Refractivity: 118.839 cm^3
• Polarizability: 47.734016 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.05
• LOG S: -6.47
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5