8-[(1-methyl-1H-indol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 863332
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1cccc2c1ccn2C
• InChI: InChI=1S/C17H22N4O/c1-19-7-5-14-13(3-2-4-15(14)19)11-20-9-10-21-8-6-18-17(22)16(21)12-20/h2-5,7,16H,6,8-12H2,1H3,(H,18,22)
• InChIKey: AAWCPEUYULGCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-methyl-1H-indol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[(1-methylindol-4-yl)methyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(1-methyl-1H-indol-4-yl)methyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1695088
• LogD (pH = 7.4): 0.53884983
• Log P: 1.0193484
• Molar Refractivity: 87.2138 cm^3
• Polarizability: 34.84438 Å^3
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.31
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 2