1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methoxybenzoyl)piperazine

• ChemBase ID: 864583
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(N1CCN(CC2CC(OCC2)(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2)14-16(7-12-25-20)15-21-8-10-22(11-9-21)19(23)17-5-4-6-18(13-17)24-3/h4-6,13,16H,7-12,14-15H2,1-3H3
• InChIKey: KQPPUWKWPZBIMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methoxybenzoyl)piperazine
• IUPAC Traditional name: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methoxybenzoyl)piperazine
• Synonyms: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(3-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36191842
• LogD (pH = 7.4): 1.3990815
• Log P: 2.0796251
• Molar Refractivity: 99.7936 cm^3
• Polarizability: 38.53668 Å^3
• Polar Surface Area: 42.01 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: 2.38
• LOG S: -3.76
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4