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

• ChemBase ID: 468349
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)C3CC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CC1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25N3O2/c28-23(19-7-4-12-27(15-19)24(29)16-10-11-16)25-20-8-3-6-17(13-20)22-14-18-5-1-2-9-21(18)26-22/h1-3,5-6,8-9,13-14,16,19,26H,4,7,10-12,15H2,(H,25,28)
• InChIKey: XTYXMKIMFRTFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-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): 3.5261683
• LogD (pH = 7.4): 3.5261683
• Log P: 3.5261686
• Molar Refractivity: 114.2639 cm^3
• Polarizability: 45.887535 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.44
• LOG S: -6.06
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4