N-(2-chloro-6-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 717157
• Molecular Formular: C19H26ClN3O2
• Molecular Mass: 363.88164
• Monoisotopic Mass: 363.17135477
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-14-6-4-8-16(20)18(14)21-19(25)23-12-3-2-7-15(23)10-13-22-11-5-9-17(22)24/h4,6,8,15H,2-3,5,7,9-13H2,1H3,(H,21,25)
• InChIKey: INYNLHSRIRHKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-6-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(2-chloro-6-methylphenyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.13861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8848634
• LogD (pH = 7.4): 2.884856
• Log P: 2.8848636
• Molar Refractivity: 101.1003 cm^3
• Polarizability: 38.173347 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -4.0
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4