2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 781586
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cc(C(=O)N2CCC(CC2)C)ccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1cccc(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H31N3O2/c1-3-4-9-20-10-6-13-25(20)22(27)23-19-8-5-7-18(16-19)21(26)24-14-11-17(2)12-15-24/h5-8,10,16-17,20H,3-4,9,11-15H2,1-2H3,(H,23,27)
• InChIKey: GZYODRQBYMTGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.991112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9440658
• LogD (pH = 7.4): 3.9440649
• Log P: 3.9440658
• Molar Refractivity: 111.4479 cm^3
• Polarizability: 41.413723 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.31
• LOG S: -4.72
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5