[2-(2-methoxy-6-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}phenoxy)ethyl]dimethylamine

• ChemBase ID: 387264
• Molecular Formular: C21H33N3O4
• Molecular Mass: 391.50442
• Monoisotopic Mass: 391.24710655
• SMILES: C(=O)(N1CCN(Cc2c(c(OC)ccc2)OCCN(C)C)CC1)C1OCCC1
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H33N3O4/c1-22(2)13-15-28-20-17(6-4-7-18(20)26-3)16-23-9-11-24(12-10-23)21(25)19-8-5-14-27-19/h4,6-7,19H,5,8-16H2,1-3H3
• InChIKey: XYAPVFNAZCZFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methoxy-6-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• IUPAC Traditional name: [2-(2-methoxy-6-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• Synonyms: 2-(2-methoxy-6-{[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]methyl}phenoxy)-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.92949
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.489165
• LogD (pH = 7.4): -0.19256547
• Log P: 1.1355907
• Molar Refractivity: 109.6072 cm^3
• Polarizability: 42.803448 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.14
• LOG S: -3.88
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 8