ethyl 5-(3-ethylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 714921
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCNC(C1)CC
• InChI: InChI=1S/C16H25N3O3/c1-5-12-9-19(8-7-17-12)15(20)14-10(3)13(11(4)18-14)16(21)22-6-2/h12,17-18H,5-9H2,1-4H3
• InChIKey: FHXUEQFEPWSDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(3-ethylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(3-ethylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: ethyl 5-[(3-ethylpiperazin-1-yl)carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.17
• LOG S: -2.44
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.7123062
• LogD (pH = 7.4): 1.021626
• Log P: 1.7475601
• Molar Refractivity: 86.2291 cm^3
• Polarizability: 32.538265 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.091193
• H Acceptors: 3
• H Donor: 2