4-(3-chloro-1H-indole-2-carbonyl)-3-(3-fluorophenyl)piperazin-2-one

• ChemBase ID: 595656
• Molecular Formular: C19H15ClFN3O2
• Molecular Mass: 371.7927032
• Monoisotopic Mass: 371.08368264
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)[nH]c2c(c1Cl)cccc2
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C19H15ClFN3O2/c20-15-13-6-1-2-7-14(13)23-16(15)19(26)24-9-8-22-18(25)17(24)11-4-3-5-12(21)10-11/h1-7,10,17,23H,8-9H2,(H,22,25)
• InChIKey: LAYIXVJWMAUXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-1H-indole-2-carbonyl)-3-(3-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-chloro-1H-indole-2-carbonyl)-3-(3-fluorophenyl)piperazin-2-one
• Synonyms: 4-[(3-chloro-1H-indol-2-yl)carbonyl]-3-(3-fluorophenyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.236271
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6963685
• LogD (pH = 7.4): 2.6963136
• Log P: 2.6963692
• Molar Refractivity: 96.1074 cm^3
• Polarizability: 37.387924 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.87
• LOG S: -2.65
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2