1-(oxane-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 595188
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C(=O)C2CCOCC2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)C1CCOCC1
• InChI: InChI=1S/C20H28N2O2/c23-20(17-7-13-24-14-8-17)22-11-9-21(10-12-22)19-6-5-16-3-1-2-4-18(16)15-19/h1-4,17,19H,5-15H2
• InChIKey: XCSTXOIBZJQTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-(oxane-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.03137807
• LogD (pH = 7.4): 1.7452778
• Log P: 2.2425478
• Molar Refractivity: 96.0085 cm^3
• Polarizability: 37.195442 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -3.6
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2