5-fluoro-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase ID: 441966
• Molecular Formular: C23H24FN3O
• Molecular Mass: 377.4545632
• Monoisotopic Mass: 377.19034062
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H24FN3O/c24-19-6-8-21-18(13-19)15-22(25-21)23(28)27-11-9-26(10-12-27)20-7-5-16-3-1-2-4-17(16)14-20/h1-4,6,8,13,15,20,25H,5,7,9-12,14H2
• InChIKey: UDTHPCCJTLQBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 5-fluoro-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-indole
• Synonyms: 5-fluoro-2-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.398196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7057729
• LogD (pH = 7.4): 3.395484
• Log P: 3.8371813
• Molar Refractivity: 109.1087 cm^3
• Polarizability: 42.264095 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.61
• LOG S: -4.18
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2