4-(2,2-dimethyloxane-4-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase ID: 441516
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-20(2)15-22(19(24)16-10-13-26-21(3,4)14-16)11-12-23(20)17-6-8-18(25-5)9-7-17/h6-9,16H,10-15H2,1-5H3
• InChIKey: ZSLUTWQJOVAUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethyloxane-4-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC Traditional name: 4-(2,2-dimethyloxane-4-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• Synonyms: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7991273
• LogD (pH = 7.4): 2.812765
• Log P: 2.8129416
• Molar Refractivity: 104.1358 cm^3
• Polarizability: 40.20897 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.36
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3