(1S,9aR)-1-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase ID: 573977
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C(=O)(N1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33N3O2/c1-27-20-9-7-18(8-10-20)22(26)25-15-13-23(14-16-25)17-19-5-4-12-24-11-3-2-6-21(19)24/h7-10,19,21H,2-6,11-17H2,1H3/t19-,21+/m0/s1
• InChIKey: SVQARJWMSSVEDO-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3902915
• LogD (pH = 7.4): 0.37380072
• Log P: 2.3997834
• Molar Refractivity: 109.4256 cm^3
• Polarizability: 42.326786 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -4.35
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4