1-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-3-phenylpiperazine

• ChemBase ID: 848027
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)n(c(cc1)C)C
• Canonical SMILES: Cc1ccc(n1C)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-13-8-9-16(19(13)2)17(21)20-11-10-18-15(12-20)14-6-4-3-5-7-14/h3-9,15,18H,10-12H2,1-2H3
• InChIKey: PJTMTSQURKATTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-3-phenylpiperazine
• IUPAC Traditional name: 1-(1,5-dimethylpyrrole-2-carbonyl)-3-phenylpiperazine
• Synonyms: 1-[(1,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23646466
• LogD (pH = 7.4): 1.7263321
• Log P: 1.9426727
• Molar Refractivity: 84.6507 cm^3
• Polarizability: 32.154762 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.56
• LOG S: -1.75
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2