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

• ChemBase ID: 844124
• Molecular Formular: C20H31N5O3
• Molecular Mass: 389.49184
• Monoisotopic Mass: 389.24268988
• SMILES: C1(C(=O)N(CCn2nccc2)CC)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)CCn1cccn1
• InChI: InChI=1S/C20H31N5O3/c1-2-22(14-15-25-13-4-9-21-25)20(28)17-7-8-19(27)24(16-17)12-5-11-23-10-3-6-18(23)26/h4,9,13,17H,2-3,5-8,10-12,14-16H2,1H3
• InChIKey: SWJVMGJNGPPSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.77354574
• LogD (pH = 7.4): -0.7734143
• Log P: -0.77341264
• Molar Refractivity: 117.2491 cm^3
• Polarizability: 40.655018 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.43
• LOG S: -0.51
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 8