4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase ID: 848085
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: C1(=O)N(CCc2ccccc2)CCN(C1)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C1CN(CCN1CCc1ccccc1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33N3O/c26-22-18-23(15-16-25(22)14-11-19-7-2-1-3-8-19)17-20-9-6-13-24-12-5-4-10-21(20)24/h1-3,7-8,20-21H,4-6,9-18H2/t20-,21+/m0/s1
• InChIKey: CWGCBXAELJALHY-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)piperazin-2-one
• IUPAC Traditional name: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)piperazin-2-one
• Synonyms: 4-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.74968
• LogD (pH = 7.4): 0.6640123
• Log P: 2.5892684
• Molar Refractivity: 107.0694 cm^3
• Polarizability: 41.887012 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -4.75
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5