1-(4-fluorophenyl)-4-[1-(naphthalene-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 694737
• Molecular Formular: C26H28FN3O
• Molecular Mass: 417.5184232
• Monoisotopic Mass: 417.22164075
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H28FN3O/c27-23-9-11-24(12-10-23)28-14-16-29(17-15-28)25-6-3-13-30(19-25)26(31)22-8-7-20-4-1-2-5-21(20)18-22/h1-2,4-5,7-12,18,25H,3,6,13-17,19H2
• InChIKey: DHXZUWMDIQDRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[1-(naphthalene-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[1-(naphthalene-2-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(4-fluorophenyl)-4-[1-(2-naphthoyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6751418
• LogD (pH = 7.4): 4.294903
• Log P: 4.625866
• Molar Refractivity: 123.3753 cm^3
• Polarizability: 47.70588 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.01
• LOG S: -5.46
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3