4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 712074
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: C1(C(=O)N2CCN(CC2)CCCOC)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H28N4O3/c1-26-12-4-7-21-8-10-22(11-9-21)19(25)16-13-18(24)23(14-16)15-17-5-2-3-6-20-17/h2-3,5-6,16H,4,7-15H2,1H3
• InChIKey: MPEWSRIUWNKWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-{[4-(3-methoxypropyl)-1-piperazinyl]carbonyl}-1-(2-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7922764
• LogD (pH = 7.4): -1.1851785
• Log P: -0.8884953
• Molar Refractivity: 98.7486 cm^3
• Polarizability: 38.404526 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.72
• LOG S: -1.22
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7