4-({2-[6-(piperazin-1-yl)pyridin-2-yl]phenyl}methyl)morpholine

• ChemBase ID: 735095
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: n1c(N2CCNCC2)cccc1c1c(CN2CCOCC2)cccc1
• Canonical SMILES: N1CCN(CC1)c1cccc(n1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C20H26N4O/c1-2-5-18(17(4-1)16-23-12-14-25-15-13-23)19-6-3-7-20(22-19)24-10-8-21-9-11-24/h1-7,21H,8-16H2
• InChIKey: ZXVFDUSSUYPUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[6-(piperazin-1-yl)pyridin-2-yl]phenyl}methyl)morpholine
• IUPAC Traditional name: 4-({2-[6-(piperazin-1-yl)pyridin-2-yl]phenyl}methyl)morpholine
• Synonyms: 4-{2-[6-(1-piperazinyl)-2-pyridinyl]benzyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.004804
• LogD (pH = 7.4): 1.0594431
• Log P: 2.6781185
• Molar Refractivity: 101.78 cm^3
• Polarizability: 40.422928 Å^3
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.09
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 4