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

• ChemBase ID: 771181
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: N1(CC(C(=O)NCCCn2ccc3c2cccc3)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H33N3O2/c28-23-13-12-20(18-27(23)21-9-3-1-2-4-10-21)24(29)25-15-7-16-26-17-14-19-8-5-6-11-22(19)26/h5-6,8,11,14,17,20-21H,1-4,7,9-10,12-13,15-16,18H2,(H,25,29)
• InChIKey: JMDQFEWSYAEPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.043428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3119783
• LogD (pH = 7.4): 3.3119788
• Log P: 3.3119788
• Molar Refractivity: 115.1132 cm^3
• Polarizability: 45.968094 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -5.73
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6