(2R)-N-[3-(2-ethoxyethoxy)phenyl]-2-methylpiperazine-1-carboxamide

• ChemBase ID: 777427
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C(=O)(N1[C@@H](CNCC1)C)Nc1cc(OCCOCC)ccc1
• Canonical SMILES: CCOCCOc1cccc(c1)NC(=O)N1CCNC[C@H]1C
• InChI: InChI=1S/C16H25N3O3/c1-3-21-9-10-22-15-6-4-5-14(11-15)18-16(20)19-8-7-17-12-13(19)2/h4-6,11,13,17H,3,7-10,12H2,1-2H3,(H,18,20)/t13-/m1/s1
• InChIKey: QRPVMSRNOXTSFG-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[3-(2-ethoxyethoxy)phenyl]-2-methylpiperazine-1-carboxamide
• IUPAC Traditional name: (2R)-N-[3-(2-ethoxyethoxy)phenyl]-2-methylpiperazine-1-carboxamide
• Synonyms: (2R)-N-[3-(2-ethoxyethoxy)phenyl]-2-methylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.969383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0232506
• LogD (pH = 7.4): 0.7057986
• Log P: 1.3575706
• Molar Refractivity: 86.8206 cm^3
• Polarizability: 33.248207 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.73
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6