4-[2-(3-{[(2R)-2-methylpiperazin-1-yl]methyl}phenoxy)ethyl]morpholine

• ChemBase ID: 825532
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1(Cc2cc(OCCN3CCOCC3)ccc2)[C@@H](CNCC1)C
• Canonical SMILES: C[C@@H]1CNCCN1Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C18H29N3O2/c1-16-14-19-5-6-21(16)15-17-3-2-4-18(13-17)23-12-9-20-7-10-22-11-8-20/h2-4,13,16,19H,5-12,14-15H2,1H3/t16-/m1/s1
• InChIKey: XESAEHOGBISISR-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-{[(2R)-2-methylpiperazin-1-yl]methyl}phenoxy)ethyl]morpholine
• IUPAC Traditional name: 4-[2-(3-{[(2R)-2-methylpiperazin-1-yl]methyl}phenoxy)ethyl]morpholine
• Synonyms: 4-[2-(3-{[(2R)-2-methylpiperazin-1-yl]methyl}phenoxy)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9764345
• LogD (pH = 7.4): -0.6058548
• Log P: 1.437762
• Molar Refractivity: 93.3317 cm^3
• Polarizability: 36.919315 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -1.48
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 6