1-[(3-fluorophenyl)methyl]-N-[3-(1H-indol-1-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 436579
• Molecular Formular: C24H26FN3O2
• Molecular Mass: 407.4805432
• Monoisotopic Mass: 407.20090531
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1ccc2c1cccc2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H26FN3O2/c25-21-7-3-5-18(15-21)16-28-17-20(9-10-23(28)29)24(30)26-12-4-13-27-14-11-19-6-1-2-8-22(19)27/h1-3,5-8,11,14-15,20H,4,9-10,12-13,16-17H2,(H,26,30)
• InChIKey: MXZGWIHFAREQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-N-[3-(1H-indol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-N-[3-(indol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-N-[3-(1H-indol-1-yl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2426605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9353144
• LogD (pH = 7.4): 2.9353147
• Log P: 2.9353147
• Molar Refractivity: 114.327 cm^3
• Polarizability: 44.871662 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -5.52
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 7