1-(4-methoxyphenyl)-4-[1-(oxan-4-yl)piperidin-3-yl]piperazine

• ChemBase ID: 322331
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1)C1CCOCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-25-21-6-4-18(5-7-21)22-11-13-23(14-12-22)20-3-2-10-24(17-20)19-8-15-26-16-9-19/h4-7,19-20H,2-3,8-17H2,1H3
• InChIKey: RDIDBPMQOGGMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-[1-(oxan-4-yl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-[1-(oxan-4-yl)piperidin-3-yl]piperazine
• Synonyms: 1-(4-methoxyphenyl)-4-[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.415273
• LogD (pH = 7.4): -0.31697485
• Log P: 2.216133
• Molar Refractivity: 106.7057 cm^3
• Polarizability: 41.32935 Å^3
• Polar Surface Area: 28.18 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: 0.72
• LOG S: -1.4
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 3