1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]piperidine-4-carboxamide

• ChemBase ID: 781828
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: C(=O)(N1C(C=CC1)CCCC)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCCCC1C=CCN1C(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C16H27N3O2/c1-2-3-5-14-6-4-9-19(14)15(20)12-18-10-7-13(8-11-18)16(17)21/h4,6,13-14H,2-3,5,7-12H2,1H3,(H2,17,21)
• InChIKey: PFQJZJLMYVEPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]piperidine-4-carboxamide
• Synonyms: 1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.131516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5229758
• LogD (pH = 7.4): 0.20890522
• Log P: 0.7586558
• Molar Refractivity: 84.3868 cm^3
• Polarizability: 32.445015 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -2.56
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6