1-cycloheptyl-N-[2-(1H-indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 687970
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(CC(C(=O)NCCn2ccc3c2cccc3)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H31N3O2/c27-22-12-11-19(17-26(22)20-8-3-1-2-4-9-20)23(28)24-14-16-25-15-13-18-7-5-6-10-21(18)25/h5-7,10,13,15,19-20H,1-4,8-9,11-12,14,16-17H2,(H,24,28)
• InChIKey: ZHYFFMFNOIOKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-[2-(1H-indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-[2-(indol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-N-[2-(1H-indol-1-yl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.958531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2520187
• LogD (pH = 7.4): 3.252019
• Log P: 3.252019
• Molar Refractivity: 110.2478 cm^3
• Polarizability: 44.123405 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -5.29
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5