N-[2-(1H-indol-1-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 409197
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: N1(C(=O)CCC(C(=O)NCCn2ccc3c2cccc3)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H30N4O3/c28-21-7-3-12-26(21)13-4-14-27-17-19(8-9-22(27)29)23(30)24-11-16-25-15-10-18-5-1-2-6-20(18)25/h1-2,5-6,10,15,19H,3-4,7-9,11-14,16-17H2,(H,24,30)
• InChIKey: RKBXJQYRGFGFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.630558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5406811
• LogD (pH = 7.4): 0.54068136
• Log P: 0.54068136
• Molar Refractivity: 114.6836 cm^3
• Polarizability: 45.318703 Å^3
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.07
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 8