1-cyclopentyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase ID: 759447
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: N1(CC(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)CCC1=O)C1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C21H26FN3O2/c1-24(13-17-11-15-10-16(22)7-8-19(15)23-17)21(27)14-6-9-20(26)25(12-14)18-4-2-3-5-18/h7-8,10-11,14,18,23H,2-6,9,12-13H2,1H3
• InChIKey: IQRAAZKGXFTIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.72259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3483367
• LogD (pH = 7.4): 2.348337
• Log P: 2.348337
• Molar Refractivity: 101.6633 cm^3
• Polarizability: 40.078884 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.2
• LOG S: -3.79
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4