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

• ChemBase ID: 496705
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2ccccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCOc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c25-19-8-4-12-23(19)13-5-14-24-16-17(9-10-20(24)26)21(27)22-11-15-28-18-6-2-1-3-7-18/h1-3,6-7,17H,4-5,8-16H2,(H,22,27)
• InChIKey: GULKQNUTBPQOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.352368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0605718
• LogD (pH = 7.4): 0.06057202
• Log P: 0.06057203
• Molar Refractivity: 105.1636 cm^3
• Polarizability: 40.824226 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -1.89
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 9