1-[(4-methyloxan-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 498790
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: N1(CC2(CCOCC2)C)CCN(Cc2cnccc2)CC1
• Canonical SMILES: CC1(CCOCC1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O/c1-17(4-11-21-12-5-17)15-20-9-7-19(8-10-20)14-16-3-2-6-18-13-16/h2-3,6,13H,4-5,7-12,14-15H2,1H3
• InChIKey: TXEKWFWTUYEMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyloxan-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-[(4-methyloxan-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7881385
• LogD (pH = 7.4): -0.13242637
• Log P: 1.3438774
• Molar Refractivity: 86.1855 cm^3
• Polarizability: 33.821503 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.41
• LOG S: 0.54
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4