N-[(3-methoxyphenyl)methyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 392020
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C12CN(C(=O)NCc3cc(OC)ccc3)CCN1CCNC2=O
• Canonical SMILES: COc1cccc(c1)CNC(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C16H22N4O3/c1-23-13-4-2-3-12(9-13)10-18-16(22)20-8-7-19-6-5-17-15(21)14(19)11-20/h2-4,9,14H,5-8,10-11H2,1H3,(H,17,21)(H,18,22)
• InChIKey: WBXPZCPZQOTDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-(3-methoxybenzyl)-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43031552
• LogD (pH = 7.4): -0.34494123
• Log P: -0.34373614
• Molar Refractivity: 85.5384 cm^3
• Polarizability: 33.06868 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.56
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3