4-[2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)ethyl]morpholine

• ChemBase ID: 416183
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(N2CCN(Cc3c(OCCN4CCOCC4)cccc3)CC2)ncccn1
• Canonical SMILES: O1CCN(CC1)CCOc1ccccc1CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H29N5O2/c1-2-5-20(28-17-14-24-12-15-27-16-13-24)19(4-1)18-25-8-10-26(11-9-25)21-22-6-3-7-23-21/h1-7H,8-18H2
• InChIKey: CERCVHZKLWZFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)ethyl]morpholine
• IUPAC Traditional name: 4-[2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)ethyl]morpholine
• Synonyms: 4-(2-{2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.5155636
• LogD (pH = 7.4): 1.8552984
• Log P: 2.0506308
• Molar Refractivity: 111.3164 cm^3
• Polarizability: 42.490383 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.77
• LOG S: -2.5
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 7