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

• ChemBase ID: 485996
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2cnccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCOc1cccnc1
• InChI: InChI=1S/C20H28N4O4/c25-18-5-2-10-23(18)11-3-12-24-15-16(6-7-19(24)26)20(27)22-9-13-28-17-4-1-8-21-14-17/h1,4,8,14,16H,2-3,5-7,9-13,15H2,(H,22,27)
• InChIKey: ZQTDQOUVDDGROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2263831
• LogD (pH = 7.4): -1.158064
• Log P: -1.1571004
• Molar Refractivity: 103.0067 cm^3
• Polarizability: 39.953926 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -1.21
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 9