1-(4-methoxyphenyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-2-one

• ChemBase ID: 794542
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(=O)[C@@H]2NCCC2)CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C16H21N3O3/c1-22-13-6-4-12(5-7-13)19-10-9-18(11-15(19)20)16(21)14-3-2-8-17-14/h4-7,14,17H,2-3,8-11H2,1H3/t14-/m1/s1
• InChIKey: LVQNYTLQWBPOOC-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-2-one
• Synonyms: 1-(4-methoxyphenyl)-4-D-prolyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.306585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1841776
• LogD (pH = 7.4): -2.098087
• Log P: -0.009576825
• Molar Refractivity: 81.6519 cm^3
• Polarizability: 31.909815 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -2.86
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3