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

• ChemBase ID: 594238
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O/c24-20(17-7-9-21-10-8-17)23-13-11-22(12-14-23)19-6-5-16-3-1-2-4-18(16)15-19/h1-4,7-10,19H,5-6,11-15H2
• InChIKey: XFBUIGQMFIJDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-(pyridine-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-isonicotinoyl-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.392526
• LogD (pH = 7.4): 2.060409
• Log P: 2.458044
• Molar Refractivity: 95.7714 cm^3
• Polarizability: 36.50804 Å^3
• Polar Surface Area: 36.44 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: 1.66
• LOG S: -2.96
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2