4-[(2-fluorophenyl)methyl]-3-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazin-2-one

• ChemBase ID: 340220
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)CC2N(Cc3c(F)cccc3)CCNC2=O)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C24H25FN4O2/c25-19-7-3-1-5-16(19)14-28-12-10-26-24(31)22(28)13-23(30)29-11-9-21-18(15-29)17-6-2-4-8-20(17)27-21/h1-8,22,27H,9-15H2,(H,26,31)
• InChIKey: UJRKMYCBDXXMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)methyl]-3-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazin-2-one
• IUPAC Traditional name: 4-[(2-fluorophenyl)methyl]-3-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazin-2-one
• Synonyms: 4-(2-fluorobenzyl)-3-[2-oxo-2-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5058017
• LogD (pH = 7.4): 1.8942318
• Log P: 1.9023215
• Molar Refractivity: 116.7931 cm^3
• Polarizability: 45.665684 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -3.06
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4