2-{4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 719841
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)C(C=CC1)C(C)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C15H25N3O2/c1-11(2)13-4-3-7-18(13)15(20)12-5-8-17(9-6-12)10-14(16)19/h3-4,11-13H,5-10H2,1-2H3,(H2,16,19)
• InChIKey: AASQYORDAONGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-[4-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]acetamide
• Synonyms: 2-{4-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.934681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4962777
• LogD (pH = 7.4): 0.010269634
• Log P: 0.2344913
• Molar Refractivity: 79.6564 cm^3
• Polarizability: 30.605648 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.64
• LOG S: -1.78
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4