8-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 846279
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1cc(c(N2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1N1CCCC1)CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C19H28N4O2/c1-25-18-12-15(4-5-16(18)22-7-2-3-8-22)13-21-10-11-23-9-6-20-19(24)17(23)14-21/h4-5,12,17H,2-3,6-11,13-14H2,1H3,(H,20,24)
• InChIKey: YFEAOFCLNPBAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(3-methoxy-4-pyrrolidin-1-ylbenzyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1101599
• LogD (pH = 7.4): 0.5942126
• Log P: 1.0530803
• Molar Refractivity: 99.6634 cm^3
• Polarizability: 38.156372 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.96
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4